ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2008,Vol.24>> Issue(01)>> 55-60     doi: 10.1016/S1872-1508(08)60006-6         中文摘要
First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface
WU Guang-Xin; ZHANG Jie-Yu; WU Yong-Quan; LI Qian; CHOU Kuo-Chih; BAO Xin-Hua
School of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China; Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, P. R. China; College of Science, Shanghai University, Shanghai 200444, P. R. China
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First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on the density functional theory (DFT) were used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesiumsubstrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and desorption of hydride were the rate-limiting steps.

Keywords: First-principle   Potential energy surface   Adsorption energy   Dissociation   Diffusion  
Received: 2007-08-27 Accepted: 2007-10-12 Publication Date (Web): 2007-11-15
Corresponding Authors: ZHANG Jie-Yu Email:

Cite this article: WU Guang-Xin; ZHANG Jie-Yu; WU Yong-Quan; LI Qian; CHOU Kuo-Chih; BAO Xin-Hua. First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24 (01): 55-60.    doi: 10.1016/S1872-1508(08)60006-6
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96. ZHEN Cheng, HU Ya-Hua, LIU Shi-Lin, ZHOU Xiao-Guo.Absorption Spectrumand Dissociation Dynamics of the C1 State of N2O[J]. Acta Phys. -Chim. Sin., 2010,26(01): 94-98
97. WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin.cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(01): 149-154
98. CHEN Ri-Yao, CHEN Zhen, ZHENG Xi, CHEN Xiao, HUANG Cai-Xia.Preparation and Characterization of CoPc(COOH)8-SA/mCS Bipolar Membranes[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2438-2444
99. LI Fen, XU Xian-Zhi, SONG Hui, XIONG Jin, WU Fei.Impact of Polytetrafluoroethylene Emulsion Binder Pretreatment with Ethanol on the Performance of Gas Diffusion Electrodes[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2205-2210
100. ZHU Yue, PU Min, HE Jing, EVANS David G..Photoisomerization Mechanism of the Trans-cis Azobenzene Sulphonate Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2296-2304
101. ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, CHEN Shu, TAN Ming-Qiu.Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2305-2311
102. JU Xiu-Fang, JIN Ling-Ling, MA Tao, CHEN Xiao- Lu, SONG Li-Juan.Effects of 1,5-Hexadiene and Benzene on the Desulfurization Property of NiYZeolites[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2256-2260
103. YANG Zong-Xian, YU Xiao-Hu, MA Dong-Wei.Adsorption and Diffusion of Oxygen Atomon Pt3Ni(111) Surface with Pt-Skin[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2329-2335
104. LV Cun-Qin, LING Kai-Cheng, WANG Gui-Chang.Decomposition of Methylamine on the Clean and P Modified Mo(100) Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2336-2342
105. ZHANG Sheng, XIA Yuan-Qin, CHEN De-Ying.Dissociation of N2+2 in Intense Linearly and Circularly Polarized Laser Fields[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1683-1688
106. ZHANG Chang-Hua, ZHANG Yan, ZHANG Song, ZHANG Bing.Photodissociation Dynamics of Chloroiodomethane in the A-Band[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1708-1712
107. TAO Chang-Gui, FENG Hai-Jun, ZHOU Jian, LV Ling-Hong, LU Xiao-Hua.Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1373-1378
108. ZHENG Zheng, LIU Zhen-Ming, ZHANG Liang-Ren.A Combined Method for Determining Reaction Transition State Geometry and Energy[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1439-1442
109. FAN You-Jun, ZHEN Chun-Hua, CHEN Sheng-Pei, SUN Shi-Gang.Effect of Specific Adsorption of Anions and Surface Structure of Pt(111) Electrode on Kinetics of Dissociative Adsorption of Ethylene Glycol[J]. Acta Phys. -Chim. Sin., 2009,25(05): 999-1003
110. CHEN Qi-Li, TANG Chao-Qun.First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase (101) Surfaces[J]. Acta Phys. -Chim. Sin., 2009,25(05): 915-920
111. CAO Zhen-Zhou, ZHANG Chang-Hua, WANG Yan-Mei, ZHANG Feng, HUA Lin-Qiang, ZHANG Bing.Photodissociation Dynamics of o-Bromotoluene at 234 and 267 nm[J]. Acta Phys. -Chim. Sin., 2009,25(03): 423-429
112. LIU Yi-Liang, YANG Bin-Wei, JIANG Gang.Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface[J]. Acta Phys. -Chim. Sin., 2009,25(03): 435-440
113. ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, TAN Ming-Qiu.Total Energy Calculations on the Geometry Structure of Pt/Cu(001)-p(2×2)-O Surface[J]. Acta Phys. -Chim. Sin., 2009,25(03): 567-574
114. DU Ye-Ping; CHEN Jing-Chao; FENG Jing.Mechanical Properties and Electronic Structures of Various SnO2 Crystal Structures[J]. Acta Phys. -Chim. Sin., 2009,25(02): 278-284
115. ZHAO Qing-Xun; GENG Bo; WANG Shu-Biao; BIAN Fang; GUAN Li; LIU Bao-Ting.Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing[J]. Acta Phys. -Chim. Sin., 2009,25(01): 183-186
116. YANG Xiao-Feng; QIN Zhang-Feng; WANG Jian-Guo.A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2128-2132
117. GAO Li-Guo; SONG Xiao-Li; CHEN Xiao-Xia; WANG Yong-Cheng.C—S Activation of CS2 by Y+ in Gas Phase[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2083-2088
118. YANG Zhen; YANG Xiao-Ning; XU Zhi-Jun.Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2047-2052
119. ZHENG Jin-De; LU Chun-Hai; SUN Bao-Zhen; CHEN Wen-Kai.Adsorption and Dissociation of N2 Molecule on UO(100) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1995-1999
120. CHU Yan-Qiu; PAN Ting-Ting; DAI Zhao-Yun; YU Zhuo-Wei; ZHENG Song-Bai; DING Chuan-Fan.Probing Non-Covalent Complexes of Glutathione with D-Amino Acids by Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1981-1987
121. WEI Hong-Yuan; LUO Shun-Zhong; LIU Guo-Ping; XIONG Xiao-Ling; SONG Hong-Tao.Hydrogen Diffusion Behavior in Perfect δ-Pu Metal[J]. Acta Phys. -Chim. Sin., 2008,24(11): 1964-1968
122. LU Yong-Hong; XU Hai-Bo; WANG Jia; KONG Xiang-Feng; JIANG Jing.Size Effect on the Corrosion Behavior of Copper Wires in NaCl Solution[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1907-1911
123. ZHANG Lian-Shui; WANG Bai-Rong; DANG Wei; XIAO Guang-Chang-Sheng.Excited Dissociation Kinetics of H2O by Pulsed Streamer Discharge[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1524-1528
124. ZHANG Feng, CAO Zhen-Zhou, QIN Xiao, LIU Yu-Zhu, WANG Yan-Mei, ZHANG Bing.C—Br Bond Dissociation Mechanisms of 2-Bromothiophene and 3-Bromothiophene at 267 nm[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1335-1341
125. SHAO Heng; GAN Yong-Ping; HUANG Hui; ZHANG Wen-Kui.Electrochemical Reduction Behaviors of Maleic Acid and Fumaric Acid at Lead Electrode[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1264-1270
126. CHEN Kun; FAN Guang-Han; ZHANG Yong; DING Shao-Feng.First-Principle Calculation of Nitrogen-Doped p-Type ZnO[J]. Acta Phys. -Chim. Sin., 2008,24(01): 61-66
127. LI Lei; SANG Ge; ZHANG Peng-Cheng; JIANG Gang.Study of α-Al2O3 about Hydrogen Permeation Resistance and Micromechanism[J]. Acta Phys. -Chim. Sin., 2007,23(12): 1912-1916
128. MA Chun-An; WANG Xiao-Juan; LI Guo-Hua; LI Mei-Chao; CHEN Song.Electroreduction Characteristics of Nitromethane in Ionic Liquid BMImBF4[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1719-1722
129. WANG Luo-Xin; LIU Yong; TUO Xin-Lin; LI Song-Nian; WANG Xiao-Gong.Effect of H+ and NH+4 on the N—NO2 Bond Dissociation Energy of HMX[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1560-1564
130. ZHANG Li-Min; FAN Guang-Han; DING Shao-Feng.First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn[J]. Acta Phys. -Chim. Sin., 2007,23(10): 1498-1502
131. ZHANG Wei; WANG Shu-Liang; MA Yun-Qing; WANG Cui-Ping; LIU Xing-Jun.Influence of Interface Diffusion between Al Substrate and TiO2 Filmon Photocatalytic Activity[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1347-1352
132. YAO Su-Wei; SONG Zhen-Xing; WANG Hong-Zhi.Fabrication and Magnetic Properties of Co/Cu Multilayer Nanowire Arrays[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1306-1310
133. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
134. LU Xi; WANG Hua-Yang; CAI Zheng-Ting; FENG Da-Cheng.A New Calculation Method on the Lifetime of Feshbach Resonance States[J]. Acta Phys. -Chim. Sin., 2007,23(06): 929-931
135. WANG Ke-Fan; LIU Jin-Feng; LIU Zhong-Liang; XU Peng-Shou; WEI Shi-Qiang.Small-size Ge/Si(001) Quantum Dots Grown by Molecular Beam Epitaxy[J]. Acta Phys. -Chim. Sin., 2007,23(06): 841-845
136. CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua.Adsorption and Diffusion of Alkanes in Mordenite[J]. Acta Phys. -Chim. Sin., 2007,23(06): 905-910
137. SUN Xi-Yuan; KONG Fan-Jie; JIANG Gang; ZHU Zheng-He.Thermodynamics of Water Adsorbed on Palladium Surface[J]. Acta Phys. -Chim. Sin., 2007,23(05): 651-654
138. WU Yan; YAO Wen-Qing; ZHU Yong-Fa.Interfacial Structure of Ta2O5/Si Filmand Photoactivity[J]. Acta Phys. -Chim. Sin., 2007,23(05): 625-629
139. TIAN Meng-Kui; JIANG Li; SHANGGUAN Wen-Feng; WANG Shi-Jie2;OUYANG Zi-Yuan.Electronic Structures of the Visible-light Driven Photocatalysts K4Ce2Ta10O30, K4Ce2Nb10O30 and Their Solid Solution Compounds[J]. Acta Phys. -Chim. Sin., 2007,23(04): 466-472
140. CHEN Hong-Xiang;ZHOU Jian-Zhang;XI Yan-Yan;LAN Bi-Bo;FENG Zeng-Fang;YAO Guang-Hua;LIN Zhong-Hua.Charge Transport Performance of Nafion-based Redox Polymer in Atmosphere[J]. Acta Phys. -Chim. Sin., 2007,23(03): 404-408
141. HUANG Ke-Long;YANG Sai;LIU Su-Qin;WANG Hai-Bo.Kinetics of Electrode Processes of LiFePO4 in Saturated Lithium Nitrate Solution[J]. Acta Phys. -Chim. Sin., 2007,23(01): 129-133
142. MA Yu-Chao;ZHANG Li-Min;ZHUANG Xiu-Juan;WANG Jin-Ting;YANG Mao-Ping;YU Shu-Qin.Calculation of the Franck-Condon Factors for the C2Σg+←B2Σu+ Transitions of CS2+ Ions and Comparison with Related Photodissociation Spectra[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1532-1536
143. NA Ping;ZHANG Fan;LI Yan-Ni.Molecular Dynamics Simulation of Na-montmorillonite and Na/Mg-montmorillonite Hydrates[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1137-1142
144. HU Dao-Zhong;CHEN Shi;WANG Zi-Dong;ZHAO Shu-Hong.The Measurement and Application of Hydrogen Diffusion Coefficient in MH Electrode[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1151-1154
145. WEI Li-Xia;YANG Bin;WANG Jing;HUANG Chao-Qun SHENG Liu-Si;QI Fei .A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of 1- and 2-Propanol[J]. Acta Phys. -Chim. Sin., 2006,22(08): 987-992
146. YU Qing-Hong;ZHOU Ming-Hua;LEI Le-Cheng.Novel Gas Diffusion Electrode System for Effective Production of Hydrogen Peroxide[J]. Acta Phys. -Chim. Sin., 2006,22(07): 883-887
147. CHENG Li;SHEN Zuo-Chun;LU Jian-Ye;GAO Hui-De;LU, Zhi-Wei.Theoretical Study on Dissociation of Two Alkyl Iodides and Measurement of Emission Spectra[J]. Acta Phys. -Chim. Sin., 2006,22(07): 864-867
148. ZHOU Xiao-Guo;LIU Shi-Lin.Ro-vibrational Analysis of the A2A″ Electronic State of the Vinyl Radical[J]. Acta Phys. -Chim. Sin., 2006,22(04): 481-485
149. ZHOU Xiao-guo; LIU Shi-lin.Rotational Analysis of the A2A''(v'=0)←X2A'(v''=0) Band of the Vinyl Radical[J]. Acta Phys. -Chim. Sin., 2006,22(01): 6-10
150. CHEN Xiao-xia; WANG Yong-cheng; Geng Zhiy-Yuan; GAO Li-guo; FANG Ran; ZHANG Xing-hui.Theoretical Study of Gas-phase Reaction of CrO2+ with H2[J]. Acta Phys. -Chim. Sin., 2006,22(01): 59-64
151. ZHAO Peng; FANG Hui-jue; XUE Teng; QI Xi-min; LU Jia-xing.Diffusion Coefficients and Rate Constants of NiCl2(bpy)3 in DMF Determined by Chronocoulometry[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1235-1239
152. TANG Xin-cun; HUANG Bo-yun; HE Yue-hui.Dependence of Li+ Diffusion Coefficients in LiMn2O4 on Charge/Discharge Cycles[J]. Acta Phys. -Chim. Sin., 2005,21(09): 957-960
153. ZHOU Xiao-shun; XU Xiaomi; ZHONG Hui-ping; LONG La-sheng; HUANG Rong-bin; XIE Zhao-xiong; ZHENG Lan-sun; MAO Bing-wei.Adsorption of Metal-Organic Complex Molecule on Au(111) Surface[J]. Acta Phys. -Chim. Sin., 2005,21(09): 949-951
154. HUANG Hong-xin.Differential Accurate Fixed-node Quantum Monte Carlo Method[J]. Acta Phys. -Chim. Sin., 2005,21(06): 632-636
155. WU Mei-Yin; WANG Jian-Ming; ZHANG Jian-Qing; CAO Chu-Nan.Structure and Electrochemical Performance of Mn-substituted Nickel Hydroxide[J]. Acta Phys. -Chim. Sin., 2005,21(05): 523-527
156. YANG Bin; HUANG Chao-Qun; YANG Rui; WEI Li-Xia; WANG Jing; WANG Si-Sheng; SHAN Xiao-Bin; QI Fei; ZHANG Yun-Wu; SHENG Liu-Si; WANG Zhen-Ya; HAO Li-Qing; ZHOU Shi-Kang.Vacuum Ultraviolet Photoionization and Photodissociation of Pentafluoroethane[J]. Acta Phys. -Chim. Sin., 2005,21(05): 539-543
157. QIN Xing; ZHANG Bing-Jian; ZHANG Hui; HU Wen-Xuan.Diffusivity of Liquid Mixture Confined in Silicate Pore by Molecular Dynamic Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(03): 315-318
158. FENG Er-Yin; HUANG Wu-Ying; DONG Shu-Bao; CUI Zhi-Feng.Theoretical Studies of Rotationally Inelastic Collisions of LiH with He[J]. Acta Phys. -Chim. Sin., 2005,21(03): 250-254
159. XIE Da-Tao;YANG Li-Min;WU Jin-Guang;XU Guang-Xian.Periodic Precipitation in Metal Ion-Deoxycholate-Bilirubinate Diffusion System[J]. Acta Phys. -Chim. Sin., 2005,21(02): 205-208
160. LIU Ying-Chun;WANG Qi;LÜ Ling-Hong;ZHANG Lian-Zhong.Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(01): 63-68
161. Diao Zhao-Yu;Dong Chen-Chu;Wang Ze-Xin.Adsorption and Vibration of Oxygen Atom on Low Index Pt Planes[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1123-1128
162. Zhong Qi-Ling;Zhang Bin;Zhang Lei;Yang Xiong-Yuan;Huang Peng.In-situ SERS of Dissociative Adsorption and Oxidation of Ethanol on Roughed Platinum Electrodes[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1163-1166
163. Han Ke-Li.Nonadiabatic Dynamics with Split-Operator Scheme on Multiple Potential Energy Surfaces[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 1032-1036
164. Wang Cao;Kong Fan-Ao.Dissociation of Polyatomic Molecules in the Intense Femtosecond Laser Field[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 1055-1062
165. Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin.Quantum Chemical Calculation of the Excited State Potential Energy Surface of H2O Using the CASSCF Method[J]. Acta Phys. -Chim. Sin., 2004,20(08): 877-881
166. Wang Fan;Zhang Yu-Ling;Wei Qing-Shuo;Wu Kai;Xie You-Chang.Synthesis of MoOx Nano-arrays on Anodic Aluminum Oxide Template by Thermal Diffusion[J]. Acta Phys. -Chim. Sin., 2004,20(06): 637-641
167. Fan You-Jun;Fan Chun-Jie;Zhen Chun-Hua;Chen Sheng-Pei;Sun Shi-Gang.Kinetics of Dissociative Adsorption of Ethylene Glycol on Pt(111) Electrode[J]. Acta Phys. -Chim. Sin., 2004,20(04): 382-385
168. Liu En-Hui;Li Xin-Hai;Hou Zhao-Hui;He Ze-Qiang;Deng Ling-Feng.Chemical Diffusion Behaviors of Lithium-ion in the LiV3O8 Prepared by Wet Method Reaction[J]. Acta Phys. -Chim. Sin., 2004,20(04): 377-381
169. Yin Kai-Liang;Xu Duan-Jun;Xia Qing;Ye Ya-Jing;Wu Guo-Ying;Chen Cheng-Lung.Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems[J]. Acta Phys. -Chim. Sin., 2004,20(03): 302-305
170. Wang Xu;Deng Wei;Cao Ao-Neng;Lai Lu-Hua.Molecular Recognition of GCN4 Monomeric Peptide Tryptophane Mutant with Its DNA Target Sites[J]. Acta Phys. -Chim. Sin., 2003,19(09): 834-838
171. Mao Shi-Zhen;Du You-Ru.1H NMR Studies of Surfactants in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2003,19(07): 675-680
172. Wang Li;Yin Mu-Sheng;Zhu Yong-Fa.A Study of Interface Diffusion and Reaction of Ti/ZrN2/Si Film[J]. Acta Phys. -Chim. Sin., 2003,19(07): 641-646
173. Tang Xiao-Ping;Wang Su-Fan;Gao Li-Rong;Wang Cao;Kong Fan-Ao.Dissociation of Methane in Intense Femtosecond Laser Field[J]. Acta Phys. -Chim. Sin., 2003,19(07): 661-665
174. Zhang Wen-Xia;Tian Feng-Hui;Chen Shou-Gang;Wang Ze-Xin.Perturbation Potential of Twobody and Analytic Potential of Threeatom Interaction for Pathway Reaction of H2O[J]. Acta Phys. -Chim. Sin., 2003,19(06): 543-548
175. Xu Jian-Xin;Liu Tian-Qing;Guo Rong.Determination of the Diffusion Coefficients of SDS Molecules in SDS/n-C5H11OH/H2O Lyotropic Liquid Crystal[J]. Acta Phys. -Chim. Sin., 2003,19(04): 364-367
176. Song Ji-Guo;Song Hua-Can;Yang Qi-Qin;Xu Zun-Le.Electoreduction of Cu(II) in Cu (p-CH3C6H4SO3)2+DMSO[J]. Acta Phys. -Chim. Sin., 2003,19(03): 283-285
177. Zhang Sheng-Tao;Xie Zhao-Ming;Sun Da-Gui;Tao Chang-Yuan;Pan Fu-Sheng.Study on Mathamatical and Physical Model of Graze Ellipsometry[J]. Acta Phys. -Chim. Sin., 2002,18(11): 985-988
178. Wang Jian-Chao;He Feng-Rong;Liu Guan-Kun;Tong Ye-Xiang.Electrochemical Preparation of Y-Mg-Co Alloy Film from Dimethylformamide Bath[J]. Acta Phys. -Chim. Sin., 2002,18(08): 732-736
179. Tang Xin-Cun;He Li-Ping;Chen Zong-Zhang;Xia Xi.Determination of the Li+ Diffusion Coefficient in Graphite By the Method of the Ratio of Potentio-charge Capacity to Galvano-charge Capacity[J]. Acta Phys. -Chim. Sin., 2002,18(08): 705-709
180. Xu Yong-Xiang;Yan Chuan-Wei;Gao Yan-Min;Cao Chu-Nan.Diffusion and Existing Form of Water Vapour in Organic Coatings[J]. Acta Phys. -Chim. Sin., 2002,18(07): 649-652
181. Dai Guo-Liang;Dong Xiang-Qun;Sun Zhi-Wei;Hu Wen-Rui.The Effect of Vapor Diffusion Rate on Lysozyme Crystal Growth[J]. Acta Phys. -Chim. Sin., 2002,18(01): 70-73
182. Guo Rong;Ji Yun;Zhang Qi-Qing;Zhang Xiao-Hong.The Effects of Penicillin Potassium Salt on the Characters of CTAB Micelles[J]. Acta Phys. -Chim. Sin., 2002,18(01): 50-54
183. Wang Ze-Xin;Chen Shou-Gang;Qiao Qing-An;Zhang Wen-Xia.Adsorption Dynamics of Oxygen Atom and Hydroxyl Radical on Low Index Nickel Surfaces[J]. Acta Phys. -Chim. Sin., 2001,17(11): 1006-1012
184. Wang Qin-Ping;Lü Dian-Zhen;Shen Li;Yang Jia-Zhen.Thermodynamic Properties of Dissociation of Amino Acid in Mixed Solvents[J]. Acta Phys. -Chim. Sin., 2001,17(10): 952-955
185. Mao Shi-Zhen;Wang Tian-Zhi;Miao Xi-Jia;Fang Xiao-Wen;Yuan Han-Zhen;Du You-Ru;Zhu Lin-Yong;Li Miao-Zhen;Wang Er-Jian.1H NMR Study of Self-assembly of Dendr.PE-PAA,an Amphiphilic Block Copolymer in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2001,17(08): 743-746
186. Liu Jian-Jun;Feng Ji-Kang;Fu Wei;Ren Ai-Min;Liu Gui-Xia.Potential Energy Surface of 1CH2+N2O Reaction[J]. Acta Phys. -Chim. Sin., 2001,17(07): 586-593
187. Cai Meng-Qiu;Tang Bi-Yu;Yang Guo-Wei;Yang Yi-Ming;Han Ke-Li.Rotational Alignment of the Reaction Sr+HF as a Function of Collision Energies[J]. Acta Phys. -Chim. Sin., 2001,17(06): 521-525
188. Tang Zhi-Yuan;Xue Jian-Jun;Li Jian-Gang;Wang Zhan-Liang.Discharge Process of Insertion Electrodes Controlled by Lithium Ion Diffusion in Solid Materials[J]. Acta Phys. -Chim. Sin., 2001,17(06): 526-530
189. Dai Guo-Liang;Dong Xiang-Qun;Sun Zhi-Wei;Hu Wen-Rui.Study on Lysozyme Crystal Growth by Vapor Diffusion Approach Using Dynamic Light Scattering Method[J]. Acta Phys. -Chim. Sin., 2001,17(06): 531-536
190. Tang Zhi-Yuan;Xue Jian-Jun;Liu Chun-Yan;Zhuang Xin-Guo.Determination of the Lithium Ion Diffusion Coefficient in Graphite Anode Material[J]. Acta Phys. -Chim. Sin., 2001,17(05): 385-388
191. Guo Rong;Zhu Xiao-Jun;Song Gen-Ping.Effect ofβ-CD on the Formation and the Properties of SDS Micelle[J]. Acta Phys. -Chim. Sin., 2001,17(04): 314-318
192. Wang Sheng-Long;Qu Jun-Yan;Guo Rui;Zhao Xin-Sheng.Ab Initio Potential Curve for ArH[J]. Acta Phys. -Chim. Sin., 2001,17(04): 289-291
193. Zhang Yong-Hong;Mao Xi-An.Chemical Exchange and Selfdiffusion Dynamics of Quercetin in Solutions[J]. Acta Phys. -Chim. Sin., 2001,17(04): 300-304
194. Liu Bin;Li Ying;Lin Hai-Chao;Cao Chu-Nan.Effect of PVC on the Diffusing Behavior of Water through Alkyd Coatings[J]. Acta Phys. -Chim. Sin., 2001,17(03): 241-244
195. Zhu Li-Li, Hou Ting-Jun, Xu Xiao-Jie.Computer Simulation Studies of the Adsorption Behacisrs of Xylenes in ITQ-1 Zeolite[J]. Acta Phys. -Chim. Sin., 2000,16(11): 981-986
196. Li Liao-Sha, Lou Tai-Ping, Che Yin-Chang, Sui Zhi-Tong.Kinetics on the Oxidation of CaO-SiO2-Al2O3-MgO-TiOx-FeOy System[J]. Acta Phys. -Chim. Sin., 2000,16(08): 708-712
197. Hou Ting-Jun, Zhu Li-Zhi, Xu Xiao-Jie, Ji Ming-Juan, Ye Xue-Qi.Diffusion of Benzene in MCM-22 Zeolite:A Molecular Dynamics Study[J]. Acta Phys. -Chim. Sin., 2000,16(08): 701-707
198. Hou Hua, Wang Bao-Shan, Gu Yue-Shu.Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(06): 517-521
199. Liu Ting-Ting, Luo Guo-Bin, Ying Li-Ming, Zhao Xia-Sheng.Single-Molecule Detection Studies of Diffusion of Rhodamine-labeled Phospholipids[J]. Acta Phys. -Chim. Sin., 2000,16(05): 393-397
200. Zhang Xiang-Dong, Liu Yan, Sun Jin-Yu, Liu Qi-Tao.Effect of SDS Micelle on the Protonation Constants on some Aminoacids and Dipeptide[J]. Acta Phys. -Chim. Sin., 2000,16(04): 351-355
201. Chu Gao-Sheng, Song Qin-Hua, Wang Zhong-Yi, Ge Xue-Wu, Zhang Zhi-Cheng, Wang Wen-Feng, Yao Si-De.Laser Flsah Photolysis Study of Cyclic-Phe-His in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2000,16(03): 232-237
202. Hu Yi-Hua, Liu Mei-Xi, Wang Xiao-Juan, Zhou Jin-Yun, Yang Xin, Yang Shi-He.Photodissociation Spectroscopy of (C6H5F)+2[J]. Acta Phys. -Chim. Sin., 1999,15(12): 1057-1059
203. Liu Fu-Yi, Sheng Liu-Si, Qi Fei, Wu Guo-Hua, Gao Hui, Zhou Wei-Dong, Zhang Yun-Wu.Photoionization/Dissociation Channels and Mechanism of 1,2-Propylene Oxide[J]. Acta Phys. -Chim. Sin., 1999,15(09): 845-849
204. Yan Jing-Feng, Wu Nian-Zu, Zhang Hong-Xia, Xie You-Chang, Tang You-Qi, Zhu Yong-Fa, Yao Wen-Qing.Study of MoO3 Surface Diffusion on the Al2O3 Film[J]. Acta Phys. -Chim. Sin., 1999,15(08): 684-687
205. Jiang Wen-Hua, Liu Hua, Han Shi-Jun.The Measurement of Solute Diffusion Coefficient in Polymers at Infinite Dilution[J]. Acta Phys. -Chim. Sin., 1999,15(07): 668-672
206. Han Guo-Bin, Wu Jin-Tian, Vignes-Adler M.Dynamic Surface Propertes of Foaming Agent C12E8[J]. Acta Phys. -Chim. Sin., 1999,15(04): 327-332
207. Liu Hong-Bin, Ren Yan, Wang Yu-Xin, Wang Shi-Chang, An Ying-Li, Zuo Ju.Solute Diffusion in the Dynamic Network of Gel[J]. Acta Phys. -Chim. Sin., 1999,15(03): 210-215
208. Hu Xue-Zheng, Liu Jun-Kang, Yu Xue-Jun, Liu Song-Qin.Interfacial Instability and Mass Transfer[J]. Acta Phys. -Chim. Sin., 1998,14(11): 1053-1056
209. Zhang Li-Min, Chen Jun, Dai Jing-Hua, Wang Chu-Ji, Zhang Tao, Chen Cong-Xiang, Ma Xing-Xiao.The Multiphoton Dissociation and lonization of CS2 in the Range 242-260nm[J]. Acta Phys. -Chim. Sin., 1998,14(11): 1007-1012
210. Gong Yu-Bin.Nonlinear Theory of the Hyperbolic Reaction-Diffusion Equations for the Low-Concentration Brusselator-Wave Equations[J]. Acta Phys. -Chim. Sin., 1998,14(10): 913-918
211. Li Nian-Bing, Tao Chang-Yuan, Zhang Sheng-Tao, Huang Zong-Qing, Ding Pei-Dao.Study on Properties of Surface Solution Layer of K4[Fe(CN)6]/K3[Fe(CN)6] with Graze Ellipsometry[J]. Acta Phys. -Chim. Sin., 1998,14(07): 654-658
212. Pei Lin-Sen, Zhang Li-Min, Dai Jing-Hua, Zhang Tao, Chen Cong-Xiang, Ma Xing-Xiao.The Resonance-multiphoton lonization (REMPl) Study of CS2 in the Range of 370-410nm[J]. Acta Phys. -Chim. Sin., 1998,14(06): 540-543
213. Liu Wen-Jun, Wu Bing-Liang, Cha Quan-Xing, Zhang Hong.Determination of the Surface Diffusion Coefficient of Hydrogen Atom on a Platinum Plane[J]. Acta Phys. -Chim. Sin., 1998,14(06): 481-484
214. Li Hang, Chen Ming-Shu.Study on the Comparison of the Kinetics of Ion Diffusion and Ilon Exchange in Charged Colloid[J]. Acta Phys. -Chim. Sin., 1998,14(03): 278-282
215. Zhang Ying, Xu Hai-Bo.CO Chemisorption on Disordered Binary Alloy[J]. Acta Phys. -Chim. Sin., 1998,14(01): 68-72
216. Zou Peng, Wu Guo-Sheng, Chen Wen-Wu, Yang Da-Lin, Sheng Liu-Si, Wu Guo-Hua, Ye Wei-Quan, Zhang Yun-Wu.A Study of 1,4-dioxane Photoionization and Dissociation[J]. Acta Phys. -Chim. Sin., 1998,14(01): 21-26
217. Xia Shao-Wu,Wei Qing-Li,Zhang Shu-Sheng.Studies on the Solvation of Fullerene (C60) in Toluene Medium[J]. Acta Phys. -Chim. Sin., 1997,13(11): 1029-1033
218. Xian Hui,Xie Dai-Qian,Yan Guo-Sen.A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3[J]. Acta Phys. -Chim. Sin., 1997,13(10): 865-867
219. Liu Zhao-Yang,Huang Rong-Bin,Zheng Lan-Sun.Ab initio Calculation of Linear CnAl-(n=1~11)[J]. Acta Phys. -Chim. Sin., 1997,13(07): 621-625
220. Liu Tian-Qing,Guo Rong,Yu Wei-Li,Shen Ming.Diffusion Coefficient and Structure Properties of SDS/BA/H2O System[J]. Acta Phys. -Chim. Sin., 1997,13(05): 401-406
221. Gong Yu-Bin.Nonlinear Behavior of the Hyperbolic reaction-Diffusion Equation for Glycolysis Model[J]. Acta Phys. -Chim. Sin., 1997,13(05): 466-472
222. Tang Zi-Chao,Shi Lei,Huang Rong-Bin,Liu Chao-Yang,Zheng Lan-Sun.Collision-Induced Dissociation Studies of CnSH± and CnS±2[J]. Acta Phys. -Chim. Sin., 1997,13(04): 328-334
223. She Yi-Min,Xiong Xiao-Hong,Zhou Li;Liu Shu-Ying.Characteristic Fragmentations of [MH-CO2H2]+ in Two Kinds of Amino Acid[J]. Acta Phys. -Chim. Sin., 1997,13(03): 252-257
224. Zhang Guo-Qing,Liu Bing,Yao Su-Wei,Guo He-Tong,He Fei,Gong Zheng-Lie.XPS Evidence for the Diffusion and Formation of Metal Silicide at Atmospheric Temperature on the Interface of NiPd/Si[J]. Acta Phys. -Chim. Sin., 1997,13(02): 164-168
225. Zeng Jian-Qing,Zhang Jing-Cheng,Guo Xiang-Yun,Zhong Bing.The Influence of Diffusion on the First Order Phase Transition Point of CO Oxidation:Monte Carlo Simulation[J]. Acta Phys. -Chim. Sin., 1997,13(02): 183-187
226. Wu Guo-Sheng,Gao Yi-Qin,Chen Wen-Wu,Yang Da-Lin,Sheng Liu-Si,Wu Guo-Hua,Ye Wei-Q.Photoionization and Dissociation of 4H-furan by Synchrontron Radiation[J]. Acta Phys. -Chim. Sin., 1997,13(02): 188-192
227. Zheng Wen-Xia,Wang Ze-Xin.Effect of the Ni(115) Step Surface for the Chemical Kinetics of Hydrogen Atom and Molecule on the Surface[J]. Acta Phys. -Chim. Sin., 1996,12(10): 910-915
228. Zhang Ji-Shu,Zhang Wen-Xia,Wang Ze-Xin.Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces[J]. Acta Phys. -Chim. Sin., 1996,12(09): 773-779
229. Liu Tian-Qing,Guo Rong,Shen Ming,Yu Wei-Li.Determination of the Diffusion Coefficients of Micelle and the First CMC and Second CMC in SDS and CTAB Solution[J]. Acta Phys. -Chim. Sin., 1996,12(04): 337-340
230. Zhang Qiang,Huang Rong-Bin,Liu Zhao-Yang,Zheng Lan-Sun.Dissociation Kinetics and Fragment Distribution of Cluster Ions[J]. Acta Phys. -Chim. Sin., 1996,12(03): 213-217
231. Li Quan-Xin,Ran Qin,Sheng Liu-Si,Chen Cong-Xiang,Gao Hui,Yu Shu-Qin,Zhang Yun-Wu.Kinetic Studies of CH2Cl2 Photoionization Using Synchrotron Radiation[J]. Acta Phys. -Chim. Sin., 1996,12(02): 136-140
232. Wang Li-Ming,Li Xue-Chu,Chen Hong,Shen Guan-Lin,Lou Nan-Quan.The Energy Transfer Dynamics of He(23S1) and Ne(3P0,2) with 3[J]. Acta Phys. -Chim. Sin., 1995,11(08): 704-709
233. Zhang Shan-Rong, Ren Ji-Min, Pei Feng-Kui.1H NMR Titration Studies of Two Novel DTPA |Derivatives[J]. Acta Phys. -Chim. Sin., 1995,11(03): 199-201
234. Liao Jie-Lou;Xin Hou-Wen.Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A+B2 Reactive Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1995,11(03): 247-251
235. Yu Hua-Zhong, Wang Li-Ming, Li Xue-Chu, Gu Yue-Shu, Sun Qi, Yin Yong-Jia.Dissociative Excitation of CH3NO2 by Collisions with HE(23S) and Ne(3P0.2)[J]. Acta Phys. -Chim. Sin., 1995,11(02): 123-130
236. Wang Wu-Min, Hou Hui-Qi, Qin Qi-Zong, Qian Yi-Le, Fang Li, Zheng Hai-Yang.Multiphoton Ionization and Dissociation of Mn2(CO)10 in a Supersonic Molecular Beam[J]. Acta Phys. -Chim. Sin., 1995,11(02): 189-192
237. Sun Qi, Gu Yue-Shu, Guo Jing-Zhong, Yin Yong-Jia, Li Xue-Chu, Shen Guan-Lin.Energy Transfer Reactions of Ar(3P0.2)与SO2,SOCl2 under the Single Collision Condition[J]. Acta Phys. -Chim. Sin., 1995,11(01): 31-37
238. Sun Shi-Gang, Lu Guo-Qiang.Kinetics and Time Resolved FTIR Spectroscopic Characters of Dissociative Adsorption of HCOOH on Pt Electrode[J]. Acta Phys. -Chim. Sin., 1995,11(01): 56-60
239. Zuo Ju, Chen Tian-Hong, Wu Pei-Qiang, Zheng rong.A Study of Model Theory on Kinetics Mechanism of Crosslinking Copolymerization of Styrene with Divinylbenzene[J]. Acta Phys. -Chim. Sin., 1995,11(01): 83-86
240. Zhang Bing, Zhang Fei-Hua, Fang Li, Zhang Fu-Yi, Lin Miao.Studies on the Reactions of Nickel Ion with n-Alkanes in the Gas Phase Using Time of Flight Mass Spectrometer[J]. Acta Phys. -Chim. Sin., 1994,10(12): 1059-1061
241. Wang Ze-Xin, Zhang Ji-Shu, Yu Xiao-An, Hao Ce, Chen Zong-Qi.Effect of the Ni(510) Step Surface for the Dissociative Adsorption of Hydrogen Molecule[J]. Acta Phys. -Chim. Sin., 1994,10(10): 915-920
242. Zhao Mei-Shan.Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1994,10(09): 818-824
243. Qiu Feng-He, Liu Shu-Ying.A Study on the Unimolecular Decomposition of the Doubly Charged Ions Produced from 4 Chloro-toluene Isomers[J]. Acta Phys. -Chim. Sin., 1994,10(06): 526-531
244. Feng Yi-Qi, Zhou Guo-Ding.Study on Diffusion Mechanism for Copper in Low-conductivity Solution[J]. Acta Phys. -Chim. Sin., 1994,10(05): 472-475
245. Wang Ze-Xin, Hao Ce, Zhang Feng, Zhang Wen-Xia, Chen Zong-Qi.Adsorption and Diffusion of Hydrogen Atom on Pd(997) Step Surface[J]. Acta Phys. -Chim. Sin., 1994,10(02): 121-125
246. Li Ru-Sheng.Local Equilibrium Assumption and Reaction-diffusion Processes[J]. Acta Phys. -Chim. Sin., 1994,10(01): 38-43
247. Zhang Zi-Fu; Yang Jia-Zhen; Yang Qi-Zhi; Yang Yong-Zhen; Liu Wei; Li Hui.Thermodynamics of the Dissociation of Weak Electrolyte in Mixed Solvents(I)[J]. Acta Phys. -Chim. Sin., 1993,9(05): 668-674
248. Yang Da-Lin; Ling Yun; Ding Chuan-Fan; Zhou You; Zhu Qi-He.Methyl Iodide Multiphoton Ionization Via à State or C State[J]. Acta Phys. -Chim. Sin., 1993,9(04): 442-446
249. Liu Xiao-Ping; Lu Jun-Tao; Cha Quan-Xing.Diffusion Limiting Currents at Band-Band and Band-Plane Electrodes[J]. Acta Phys. -Chim. Sin., 1993,9(04): 528-532
250. Sun Shi-Gang; Wang Jin-Jian; Mu Ji-Qian.A Dynamic Investigation of the Dissociative Adsorption of Hcooh on Pt(100) Single Crystal Electrode[J]. Acta Phys. -Chim. Sin., 1992,8(06): 732-735
251. Ye Jian-Hui.Impedance Analysis of Fe(II/III) Ions/Nafion Film Coated Electrode System[J]. Acta Phys. -Chim. Sin., 1992,8(03): 364-369
252. Sun Shi-Gang; Yang Dong-Fang; Tian Zhao-Wu.IN-SITU FTIR Studies on Adsorption and Oxidation of 1,2-Propanediol at a Platinum Electrode in Acid Solutions[J]. Acta Phys. -Chim. Sin., 1992,8(01): 59-63
253. Wang Jie; Yang Jia-Zhen.Thermodynamics of the Dissociation of Amino Acid in Mixed Solvents IV. Glycine in (20 Mass% Glucose-Water) at 278.15-318.15 K[J]. Acta Phys. -Chim. Sin., 1991,7(06): 716-720
254. Song Mo; Liang Hao-Jun; Chen Yi-Yi; Jiang Bing-Zheng.Investigation of Phase Separation Behavior in Poly (Methyl Methacrylate)/Poly (Styrene-CO-Acrylonitrile) Mixtures With Pulsed Nuclear Magnetic Resonance[J]. Acta Phys. -Chim. Sin., 1991,7(05): 513-517
255. Wang Gang; Tao Zu-Yi.Ion Exchange Kinetics of Regeneration for Weak Basic Anion Exchanger[J]. Acta Phys. -Chim. Sin., 1991,7(04): 485-489
256. Xie Yang; Jiang Xiong.Cathodic Reduction of Antimonyl Ions(SbO+)[J]. Acta Phys. -Chim. Sin., 1991,7(03): 354-357
257. LU Xiang, CHEN Xun, WANG Ya-Shun, TAN Yuan-Yuan, GAOMU Zi-Yuan.Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
258. DING Yang, SONG Li-Guo, YU Yi-Xuan, YAO Li, LIN Sheng-Hsien.Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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