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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2010,Vol.26>> Issue(05)>> 1448-1456     doi: 10.3866/PKU.WHXB20100540         中文摘要
PHYSICAL CHEMISTRY OF MATERIALS
Adsorption and Diffusion of H on Mg2Ni(100) Surface
LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin
College of Physical Science and Technology, Guangxi University, Nanning 530004, P. R. China
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First-principles were used to investigate hydrogen adsorption and diffusion on clean and Al doped Mg2Ni(100) surfaces. The calculation results show that H prefers to adsorb onto Mg-Ni bridge sites and Mg-Mg bridge sites on a clean Mg2Ni(100) surface, and their adsorption energies range from1.19 to 1.52 eV. For the Al doped Mg2Ni(100) surface, H prefers to adsorb onto the Al-Ni, Mg-Ni, Mg-Al bridge sites and the adsorption energies range from 0.10 to 0.29 eV. The results indicate that the Al doped Mg2Ni(100) surface reduces the adsorption energy for hydrogen. The transition state calculation shows that the energy barrier for H that diffuses from the clean and the Al doped Mg2Ni(100) surface to the subsurface is 0.59 and -0.04 eV, respectively. Doping the Mg2Ni(100) surface with Al weakens the interaction between H and the surface, and also reduces the barrier for hydrogen diffusion, which may be one reason for improving the kinetic properties of hydrogen adsorption for Mg2Ni alloy doped with Al.



Keywords: Electronic structure   First-principles   Mg2Ni alloy   Surface adsorption   Diffusion  
Received: 2009-11-27 Accepted: 2010-02-22 Publication Date (Web): 2010-04-12
Corresponding Authors: GUO Jin Email: guojin@gxu.edu.cn


Cite this article: LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin. Adsorption and Diffusion of H on Mg2Ni(100) Surface[J]. Acta Phys. -Chim. Sin., 2010,26 (05): 1448-1456.    doi: 10.3866/PKU.WHXB20100540
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97. 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
98. 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
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. ZHANG Zi-Ying, YANG De-Lin, LIU Yun-Hu, CAO Hai-Bin, SHAO Jian-Xin, JING Qun.Electronic Structures and Optical Properties of BaTiO3[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1731-1736
101. NI Bi-Lian, CAI Ya-Ping, LI Yi, DING Kai-Ning, ZHANG Yong-Fan.Geometries and Electronic Structures for the Adsorption of Li on Si(001) Surface with Different Coverages[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1535-1544
102. 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
103. 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
104. LEI Qiang-Hua, CHEN Chang-An, XIONG Yi-Fu.Thermodynamic Hydrogen Isotopic Effect of Mg2NiQ6 (Q=H, D, T)[J]. Acta Phys. -Chim. Sin., 2009,25(05): 941-946
105. 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
106. CUI Ming-Xia; DONG Shi-Hong; WANG Wen-Liang; YIN Shi-Wei; LV Jian.Electronic Structures and Spectroscopic Properties of 4-[(1,2-Diphenyl)-4’-(N,N-diphenyl-4-vinylbenzenamine)] Biphenyl and Its Difluorinated Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(02): 347-352
107. 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
108. ZHANG Cai-Rong; WU You-Zhi; CHEN Yu-Hong; CHEN Hong-Shan.Geometries, Electronic Structures and Related Properties of Organic Dye Sensitizers JK16 and JK17[J]. Acta Phys. -Chim. Sin., 2009,25(01): 53-60
109. 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
110. LI Kui-Ying; GUO Jing; LIU Tong; ZHOU Bing-Jing; LI Yue.Electron Structure and Energy Transformation Mechanism of the Surface of Porous Nanocrystalline TiO2 Doped with La[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2096-2101
111. 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
112. LI Lai-Cai; WANG Yi-Wei; TIAN An-Min.Adsorption of Methanol on the Pt-Mo(111)/C Surface[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2013-2018
113. 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
114. 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
115. GAN Qin-Fang; NI Bi-Lian; LI Yi; DING Kai-Ning; ZHANG Yong-Fan.Geometries and Electronic Structures for the Adsorption of CO Molecule on TiC(001) Surface[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1850-1858
116. LI Zong-Bao; YAO Kai-Lun; LIU Zu-Li.Electronic Structure and Ferromagnetic Properties of Organic-Inorganic Hybrid Compound [Cu(μ-cbdca)(H2O)]n[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1681-1684
117. HUANG Yong-Li; LIU Zhi-Ping.DFT Study on Hydrogen and Sulfur Adsorption on (111) Surface of Pd, Cu, Au, and PdAu, PdCu Alloys[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1662-1668
118. LUO Shi-Xia; ZHANG Xiao-Yi; ZHANG Si-Ting; ZHU Huai-Wu; HU Ji-Wei; WEI Gang.Influence of Substituents on Electron Transport through the Single-Molecule Mercapto-Azobenzene[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1471-1476
119. SUN Hui-Qing; DING Shao-Feng; WANG Yu-Tian; DENG Bei; FAN Guang-Han.Structural, Energetical and Electronic Properties of CdO and CdxZn1-xO Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1233-1238
120. 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
121. LIANG Chu; LI Guang-Xu; LAN Zhi-Qiang; LIU Yi-Xin; WEI Wen-Lou; GUO Jin.Bond Characters and Thermodynamic Stabilities of LiAlH4 and Li3AlH6[J]. Acta Phys. -Chim. Sin., 2008,24(04): 686-690
122. LUO Wen-Hua; MENG Da-Qiao; LI Gan; CHEN Hu-Chi.Electronic Structure and Formation Heat of Pu3Mand PuM3 (M=Ga, In, Sn and Ge) Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(03): 388-392
123. DIAO Zhao-Yu; WU Hong-Zhang; WANG Ze-Xin; ZHANG Xue-Na; ZHANG Yan.Adsorption and Vibration of Oxygen Atomon Al(100), (110), (111) Planes[J]. Acta Phys. -Chim. Sin., 2008,24(03): 437-442
124. MIAO Yue; YUAN Hong-Kuan; CHEN Hong.Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6[J]. Acta Phys. -Chim. Sin., 2008,24(03): 448-452
125. OUYANG Fang-Ping; XU Hui; LI Ming-Jun; XIAO Jin.Electronic Structure and Transport Properties of Armchair Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2008,24(02): 328-332
126. 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
127. 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
128. 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
129. 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
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. HU Hai-Quan; LI Heng-Shuai; CUI Shou-Xin; WANG Wen-Jun.Electronic Structure and Magnetic Properties of Fe/Cr Superlattices[J]. Acta Phys. -Chim. Sin., 2007,23(06): 846-850
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. LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming.Investigation on Transition-Metal Hydrometal Complexes MnHnC with Planar Coordinate Carbon Centers by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2007,23(05): 743-745
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. CAI Jian-Qiu;TAO Xiang-Ming;TAN Ming-Qiu.Atomic Geometry and Adsorption of Cu(100)/H Surface[J]. Acta Phys. -Chim. Sin., 2007,23(03): 355-360
142. 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
143. JIA Jian-Feng;WU Hai-Shun.Structure and Properties of C-NT@BN-NT[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1520-1525
144. LI Li;WU Feng;CHEN Shi;CHEN Ren-Jie .First Principles Analysis for Electronic Structure on LaNi5-xCox Alloys[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1331-1336
145. 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
146. 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
147. ZHANG Hua;CHEN Xiao-Hua;ZHANG Zhen-Hua;QIU Ming.Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1101-1105
148. 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
149. XU Guo-Liang.The Effect of Number on the Structural Properties for Carbon Molecular Wires Cn (n=3~10) in Ground State[J]. Acta Phys. -Chim. Sin., 2006,22(06): 701-705
150. HU Yun-Wan;QIAN Hui-Qin;CHEN Qiao;MAO Hong-Ying;SONG Fei;HUANG Han;LI Hai-Yang;HE Pi-Mo;BAO Shi-Ning.The Thin Films Growth of Fluorescein on Ag(110)[J]. Acta Phys. -Chim. Sin., 2006,22(04): 470-474
151. ZHU Meng-Qiang;PAN Gang;LIU Tao;LI Xian-Liang;YANG Yu-Huan;LI Wei;LI Jin;HU Tian-Dou;WU Zi-Yu;XIE Ya-Ning.Zn(II) Adsorption and Precipitation on γ-MnOOH-Water Interfaces DFT and XANES Calculation[J]. Acta Phys. -Chim. Sin., 2005,21(12): 1378-1383
152. 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
153. 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
154. LI Rong; ZHOU Shang-qi; CHEN Chang-guo; LIANG Guo-ming; LIU Shou-ping; KONG Ji-lan.Quantum Chemistry Study on Electronic Structure of Vanadium Hydride[J]. Acta Phys. -Chim. Sin., 2005,21(07): 716-720
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. HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng.Structure-Activity Relationship and Molecular Design ofα-conotoxins[J]. Acta Phys. -Chim. Sin., 2005,21(05): 474-478
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. 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
159. 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
160. Yang Bing; Zhang Hai-Quan; Xu Hai; Zheng Yan; Yu Jing-Sheng; Ma Yu-Guang; Shen Jia-Cong.A Theoretical Investigation of Conformation and Electronic Structure of Poly(m-phenylene) and Its Derivatives[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1476-1480
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. Wu Xiao-Jun;Li Qun-Xiang;Huang Jing;Yang Jin-Long.Theoretical Study on the Electron Transport Properties of Single Molecular Bridge[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 995-1002
163. Huang Han;Yan Xin-Cheng;Mao Hong-Ying;Chen Qiao;Qian Hui-Qin;Zhang Jian-Hua;Li Hai-Yang;He Pi-Mo;Bao Shi-Ning.The Electronic States of Ordered Thin Film of Perylene on Ag (110)[J]. Acta Phys. -Chim. Sin., 2004,20(08): 892-896
164. 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
165. 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
166. 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
167. Mao Shi-Zhen;Du You-Ru.1H NMR Studies of Surfactants in Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 2003,19(07): 675-680
168. 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
169. 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
170. 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
171. 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
172. Yan Yun;Han Feng;Huang Jian-Bin;Li Zi-Chen;Ma Ji-Ming.The Study of Bolaamphiphile/SDS Mixed Systems by Applying the Regular Solution Theory[J]. Acta Phys. -Chim. Sin., 2002,18(09): 830-834
173. 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
174. 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
175. 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
176. Qiu Li-Mei;Liu Fen;Zhao Liang-Zhong.Synthesis of K-Pb-Tl-O Complex Oxides and XPS Study on Their Electronic Structure[J]. Acta Phys. -Chim. Sin., 2002,18(07): 633-635
177. Zhang Jian-Hua;Zhuang You-Yi;Wu Yue;Bao Shi-Ning;Liu Feng-Qin;Yipulaxin•Kuirexi;Qian Hai-Jie.The Electronic Structure of Hexene on Ru(1010) Surface[J]. Acta Phys. -Chim. Sin., 2002,18(05): 437-440
178. Yang Gang;Long Xiang-Yun;Yang Gao-Wen;Zeng Xiao-Jun.The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza [14]annulene and Its Metal Complexes[J]. Acta Phys. -Chim. Sin., 2002,18(02): 100-105
179. Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong.The Structures and Relative Stabilities of HBO2 Isomers[J]. Acta Phys. -Chim. Sin., 2002,18(01): 87-90
180. 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
181. Shi Shen-Lei;Lou Hui;Zhang Jian-Hua;Lü Ping;Jiang Ning;He Pi-Mo;Bao Shi-Ning.Investigation on the Interface between COT-H and Ru by UPS[J]. Acta Phys. -Chim. Sin., 2002,18(01): 30-33
182. 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
183. Li Yong-Hui;Huang Jian-Bin;Wang Chuan-Zhong;Mao Min.The Surface Chemical Properties of Hydrolytic Surfactants[J]. Acta Phys. -Chim. Sin., 2001,17(11): 972-977
184. 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
185. 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
186. 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
187. 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
188. Zhao Liang-Zhong;Liu Fen;Zhang Lin.XPS Study on Electronic Structure for LnCu2O4(Ln=Gd, Nd)[J]. Acta Phys. -Chim. Sin., 2001,17(04): 310-313
189. 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
190. 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
191. 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
192. Chen Jian-Gang;Xiang Hong-Wei;Dong Qing-Nian;Wang Xiu-Zhi;Sun Yu-Han.H2 or CO Chemsorption on Co-based Catalysts for F-T Synthesis[J]. Acta Phys. -Chim. Sin., 2001,17(02): 161-164
193. Wu Wei-Dong;Zhang Zhan-Wen;Luo Jiang-Shan;Tang Yong-Jian;Zheng Yong-Ming;Lu Xiao-Ming;Zhao Peng-Ji.Study of CuxC60 Film UV-Vis Absorption Spectrum[J]. Acta Phys. -Chim. Sin., 2001,17(01): 83-86
194. 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
195. 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
196. 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
197. 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
198. Chen Chang-Ying, Ding Xiao-Qin, Feng Shan.Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Phys. -Chim. Sin., 2000,16(04): 307-311
199. Zhang Lin, Zhao Liang-Zhong, Zhang Jin-Biao, Xu Cui-Ying, Liu Shi-Hong.Anodic Electrocrystallization of BaKPbO and BaKPbBiO from Molten Salt[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1049-1052
200. Li Wen, Zhang Rui-Lin, Yu Rui-Huang.Analysis on Valence Electron Structures of Titanium Aluminides[J]. Acta Phys. -Chim. Sin., 1999,15(09): 824-829
201. 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
202. 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
203. 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
204. 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
205. Zheng Kang-Cheng, Chen Zhong-Ning, Huang Jia-Duo, Liu Han-Qin.Ab Initio Calculation on Oxamidato-bridged Binuclear Copper(II) Complex as Structural Unit[J]. Acta Phys. -Chim. Sin., 1999,15(03): 204-209
206. 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
207. 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
208. 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
209. 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
210. Lv Hai-Gang, Li Le-Min.Study on the Molecules EuS2 and Eu2S with Apparently Abnormal Valence by Means of Density Functional Theory[J]. Acta Phys. -Chim. Sin., 1998,14(05): 413-418
211. He Shao-Guang, Zhao Guo-Xi.Surface Adsorption and Micelle Formation of the Aqueous Mixture of C7FNa-Et4NBr[J]. Acta Phys. -Chim. Sin., 1998,14(03): 261-266
212. Cui Wan-Qiu, Lei Ming.Calculations for Electronic Structure of TiC、TiC1-x and (Ti1-xNbx)C[J]. Acta Phys. -Chim. Sin., 1998,14(03): 198-203
213. 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
214. 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
215. Zhao Guo-Xi,Yang Zhen-Le,Zhu Bu-Yao.Study on Surface Chemical Properties of Mixed Systems of Derivatives of 10-undecenoic Acid[J]. Acta Phys. -Chim. Sin., 1997,13(09): 773-779
216. 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
217. Gong Yu-Bin.Nonlinear Behavior of the Hyperbolic reaction-Diffusion Equation for Glycolysis Model[J]. Acta Phys. -Chim. Sin., 1997,13(05): 466-472
218. 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
219. 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
220. 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
221. 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
222. 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
223. Chen Xue-An,Zhao Ling,Li Yan,Chen Ben-Ming,Fu Heng.Effect of the C2 Near-neighbor Environment on the Electronic Structures of Metal Carbides[J]. Acta Phys. -Chim. Sin., 1996,12(03): 245-251
224. Cao Ze-Xing,Huang Hong-Xin,Tian An-Min.Theoretical Studies of the Excited States and Intra-ionic Charge Transfer of O-3[J]. Acta Phys. -Chim. Sin., 1996,12(02): 97-101
225. Shi Hong-Yun,Wang Yi-Bo,Deng Jie,Zhang Yun-Qian,Zhang Tao.The Structure-activity Relationship of a Series of Nereistoxin Compounds and Isomers[J]. Acta Phys. -Chim. Sin., 1995,11(12): 1089-1092
226. Lv Xin,Xu Xin,Wang Nan-Qin,Zhang Qian-Er.DV-Xa Embedded Cluster Studies:Chemisorption of NO on NiO(100) Surface[J]. Acta Phys. -Chim. Sin., 1995,11(09): 796-800
227. Yin Yuan-Qi, Li Wen, Wang Han-Qing.Electronic Structures and Related Chemical Properties of Clusters Co6(μ3-E)8(CO)6(E:-S,-Se)[J]. Acta Phys. -Chim. Sin., 1995,11(02): 151-156
228. 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
229. Yang Sheng-Yong, Xiao Shen-Xiu, Chen Tian-Lang.Studies on the Electronic Structure and Catalytic Properties of Heteropoly Anion (NiV13O38)7-[J]. Acta Phys. -Chim. Sin., 1994,10(12): 1071-1074
230. Zhou Chuan-Hua, Li Qi, Huang Yuan-He, Liu Ruo-Zhuang.A Theoretical Study on the Substituent Effect of Polythiophene[J]. Acta Phys. -Chim. Sin., 1994,10(09): 825-829
231. 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
232. 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
233. Li Ru-Sheng.Local Equilibrium Assumption and Reaction-diffusion Processes[J]. Acta Phys. -Chim. Sin., 1994,10(01): 38-43
234. 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
235. Dong Nan; Zhu Long-Guan; Wu Nian-Ci.Electronic Structure and Chemical Bond of Complex La(NO3)3·bipy·2H2O·(B-15-C-5)[J]. Acta Phys. -Chim. Sin., 1993,9(02): 252-255
236. Ni Min; He Li-Ming; Jin Qian-Yuan; Liu Hong-Lin.DV-Xα Cluster Calculations of Local Electronic Structure for Amorphous Co-B Alloy[J]. Acta Phys. -Chim. Sin., 1992,8(04): 550-554
237. 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
238. Li Le-Min.The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Phys. -Chim. Sin., 1992,8(01): 10-17
239. 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
240. Chen Xue-An; Fu Heng; Tang You-Qi; Zhu Min-Hui; Xu Jiang.Effect of Structural Mudulation on Electronic Structure of Bi2Sr2CuO6[J]. Acta Phys. -Chim. Sin., 1991,7(04): 396-399
241. 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
242. Ye Yuan-Jie.On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method[J]. Acta Phys. -Chim. Sin., 1991,7(03): 257-259
243. Xie Yang; Jiang Xiong.Cathodic Reduction of Antimonyl Ions(SbO+)[J]. Acta Phys. -Chim. Sin., 1991,7(03): 354-357
244. Han Ming-Yong; Liu Wang; Wang De-Jun; Xiao Liang-Zhi; Li Tie-Jin.A Sutdy of Charge Transfer Interaction Between MnPc and Surface-Adsorbed NO2[J]. Acta Phys. -Chim. Sin., 1991,7(03): 349-353
245. Liu Guang-Hua; Li Le-Min; Xu Guang-Xian; Liang Zhen-Xuan.Study on the Electronic Structure of Five Coordinate Iron-Sulfur Clusters with Two Irons[J]. Acta Phys. -Chim. Sin., 1991,7(01): 64-71
246. LI Kui, ZHAO Yao-Lin, DENG Jia, HE Chao-Hui, DING Shu-Jiang, SHI Wei-Qun.Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
247. XING Lei, JIAO Li-Ying.Recent Advances in the Chemical Doping of Two-Dimensional Molybdenum Disulfide[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
248. 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
249. PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian.Silicon Bridge Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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