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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2012,Vol.28>> Issue(07)>> 1721-1725     doi: 10.3866/PKU.WHXB201205091         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior
XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong
College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China
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Hydrogen storage behavior in a Li-decorated B12N12 cage is investigated using first-principles calculations based on density functional theory (DFT). In the optimized adsorption structure, three Li atoms are adsorbed above the N atom of the B12N12 cage (Top-N site). Each Li atom is adsorbed on the bridge site of B-N between the four- and six-membered rings. In addition, each Li atom in the B12N12 cage adsorbs three H2 molecules, and two H2 molecules are adsorbed outside the B12N12 cage, with an average H2 adsorption energy of -0.14 eV. Inside the B12N12 cage, the adsorbed hydrogen remains in the molecular form. Our work shows that the maximum hydrogen storage capacity of Li-decorated B12N12 cage is 9.1% (w).



Keywords: First-principles   Decoration   B12N12   Hydrogen storage   Adsorption energy  
Received: 2012-02-13 Accepted: 2012-05-07 Publication Date (Web): 2012-05-09
Corresponding Authors: SHAO Xiao-Hong Email: shaoxh@mail.buct.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (51102009) and Fundamental Research Funds for the Central Universities, China (JD1109).

Cite this article: XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong. Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior[J]. Acta Phys. -Chim. Sin., 2012,28 (07): 1721-1725.    doi: 10.3866/PKU.WHXB201205091

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79. 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
80. HE Zheng-Wen, JIANG Qi, YANG Rong, QI Peng, ZHAO Fei, YUAN Hua, ZHAO Yong.Preparation of Carbon Nanotube Chemically Modified Electrode via Growing In situ Method by the Direct Current Electrochemical Deposition Nickel Catalyst[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1214-1218
81. YANG Gui-Ling, WANG Chun, YANG Xiao-Min, ZHAO Na, JIAO Xiao-Yan.Synergistic Effect of a Nonmetal and a Metal on the Electrochemical Properties of a Mg-Based Hydrogen Storage Alloy[J]. Acta Phys. -Chim. Sin., 2010,26(04): 833-839
82. YUN Jiang-Ni, ZHANG Zhi-Yong.Effect of In and Sc Doping on the Electronic Structure and Optical Properties of SrTiO3[J]. Acta Phys. -Chim. Sin., 2010,26(03): 751-757
83. LIANG Zhen-Hai, DING Yong-Bo, FAN Cai-Mei, HAO Xiao-Gang, HAN Pei-De.Formation Energy and Electronic Structure of a Sn1-xSbxO2 Solid Solution Electrode[J]. Acta Phys. -Chim. Sin., 2010,26(03): 758-762
84. ZHAO Yun-Long, DUAN Lian, QIAO Juan, ZHANG De-Qiang, WANG Li-Duo, QIU Yong.Non-doped Single-Layer Red-Emitting Electrofluorescent Devices Based on an Ambipolar Small Molecule[J]. Acta Phys. -Chim. Sin., 2010,26(03): 531-534
85. LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan.Electrochemical Dissolution Trends of Pb-Containing Al Alloy Surfaces[J]. Acta Phys. -Chim. Sin., 2010,26(01): 163-168
86. LIU Jian, ZHAO Zhen, ZHANG Zhe, XU Chun-Ming, DUAN Ai-Jun, JIANG Gui-Yuan.Selective Oxidation of Ethane over SBA-15 Mesoporous Zeolite Supported Vanadium-Based Oxide Catalysts[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2467-2474
87. 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
88. ZHOU Si-Si, GUAN Zi-Sheng, LI Qiang, LU Chun-Hua, XU Zhong-Zi.Fabrication of Superhydrophobic ZnO Surfaces via Zn Foil Hydrothermal Reactions and Fluoroalkylsilane Modified Process[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1593-1598
89. CHU Dao-Bao, HE Jian-Guo, HOU Yuan-Yuan, XU Mai, WANG Shu-Xi, WANG Jian, ZHA Long-Wu, ZHANG Xue-Jiao.Electrocatalytic Oxidation of Glyoxal on Ti/NanoTiO2-Pt Modified Electrode[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1434-1438
90. YANG Shu-Ming, KOU Hui-Zhi, WANG Ling, WANG Hong-Jun, FU Wen-Hong.Photoelectrochemical Properties of N3 Sensitized Ho3+ Modified TiO2 Nanocrystalline Electrodes[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1219-1224
91. 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
92. 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
93. 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
94. 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
95. JIA Yan-Min; LIU Fei-Ye; XIAO Xue-Zhang; HANG Zhou-Ming; LEI Yong-Quan; CHEN Li-Xin.Microstructure and Electrochemical Properties of V2.1TiNi0.4Zr0.06Cu0.03M0.10 (M=Cr, Co, Fe, Nb, Ta) Hydrogen Storage Alloys[J]. Acta Phys. -Chim. Sin., 2009,25(02): 247-252
96. 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
97. LIU Fei-Ye; CHEN Li-Xin; LI Lu; JIA Yan-Min; LEI Yong-Quan.Microstructure and Electrochemical Properties of V2.1TiNi0.4Zr0.06Cux (x=0-0.12) Hydrogen Storage Alloys[J]. Acta Phys. -Chim. Sin., 2008,24(09): 1694-1698
98. ZHANG Xu-Zhi; JIAO Kui.Single-Walled Carbon Nanotubes and RoomTemperature Ionic Liquid Composite Film Modified Electrode[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1439-1444
99. GAN Ning; WANG Lu-Yan; LI Tian-Hua; WANG Feng; JIANG Qian-Li.Preparaton and Electrocatalytic Activities of Nano Pt/Dimercaptosuccinic Amide Copper Modified Electrode[J]. Acta Phys. -Chim. Sin., 2008,24(05): 915-920
100. XIAO Xue-Zhang; CHEN Li-Xin; FAN Xiu-Lin; GE Hong-Wei; LI Shou-Quan; YING Tiao; WANG Xin-Hua; CHEN Chang-Pin
.Influence of Ti-Zr Catalysts on Reversible Hydrogen Storage Characteristics of NaH/Al Composite[J]. Acta Phys. -Chim. Sin., 2008,24(03): 423-427

101. 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
102. 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
103. 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
104. LIU Yu-Lin; LI Li-Xia; CHEN Xiao-Hong; SONG Huai-He.The Electrochemical Hydrogen Storage Properties of Ordered Mesoporous Carbons[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1399-1404
105. FU Jian-Liang; ZHANG Xing-Wang; LEI Le-Cheng.Fe-modified Multi-walled Carbon Nanotube Electrode for Production of Hydrogen Peroxide[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1157-1162
106. ZHAO Hui-Ling; HU Jun; WANG Jian-Jun; ZHOU Li-Hui; LIU Hong-Lai.CO2 Capture by the Amine-modified Mesoporous Materials[J]. Acta Phys. -Chim. Sin., 2007,23(06): 801-806
107. ZHOU Li-Hui; ZHANG Li-Zhong; HU Jun; ZHAO Xiu-Ge; LIU Hong-Lai.Direct Synthesis ofMesoporous SBA-15 Functionalized with Quaternary AmmoniumOrganic Group[J]. Acta Phys. -Chim. Sin., 2007,23(04): 620-624
108. 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
109. MA Wei;SUN Deng-Ming.Electrocatalytical Oxidation of Dopamine and Epinephrine at Poly(L-threonine) Modified Electrode[J]. Acta Phys. -Chim. Sin., 2007,23(03): 332-336
110. XIAO Xue-Zhang;CHEN Li-Xin;WANG Xin-Hua;LI Shou-Quan;CHEN Chang-Pin.Preparation and Hydrogen Storage Characteristics of Ti-NaAlH4 Complex Hydride[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1511-1515
111. SHI Yan-Mao;WU Ping;DU Pan;CAI Chen-Xin.Solid-state Electrochemistry of Gadolinium Hexacyanoferrate Modified Electrode and Its Electrocatalytic Property[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1227-1232
112. CHEN Li-Xin;LI Lu;WANG Xin-Hua;DAI Fa-Bang;ZHENG Fang-Ping;LEI Yong-Quan.Phase Structures and Electrochemical Properties of V2.1TiNi0.4Zrx(x= 0~0.06) Hydrogen Storage Electrode Alloys*[J]. Acta Phys. -Chim. Sin., 2006,22(05): 523-527
113. YI Shuang-Ping;ZHANG Hai-Yan;PEI Lei;HU Shou-Le;ZENG Guo-Xun;CHEN Jin.Effect of CNTs Treated at Different Temperatures in Nitrogen Ambient on the Electrochemical Properties of CNTs-LaNi5 Electrodes[J]. Acta Phys. -Chim. Sin., 2006,22(04): 436-440
114. YANG Bo; YU Gang; HUANG Jun.Electrocatalytic Reductive Dechlorination of 2,4,5-PCB in Aqueous Solution by Palladium-modified Titanium Mesh as Cathode[J]. Acta Phys. -Chim. Sin., 2006,22(03): 306-311
115. CHEN Can-hui; LI Hong; ZHU Wei; ZHANG Quan-xin.The Electrochemical Behavior of Ferrocene and Its Complex with DNA[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1067-1072
116. ZHANG Sen; DENG Chao.A Novel Method of Surface Modification on AB5 Hydrogen Storage Alloy and Its Mechanism Analysis[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1146-1150
117. DENG Chao; SHI Peng-fei; ZHANG Sen.Effect of Nanometer CuO Additive on the Performance of Hydrogen Storage Alloy Electrode[J]. Acta Phys. -Chim. Sin., 2005,21(08): 920-924
118. XIAO Xue-Zhang; CHEN Chang-Pin; WANG Xin-Hua; CHEN Li-Xin; WANG Li; GAO Lin-Hui.Microstructure and Electrochemical Properties of Amorphous Mg-Fe-Ni Hydrogen Storage Electrode Material[J]. Acta Phys. -Chim. Sin., 2005,21(05): 565-568
119. Zhou Jian-Zhang; Dong Ping; Cai Cheng-Dong; Lin Zhong-Hua.Chemically Modified AAO Template and Application to PANI Nanowires Synthesis[J]. Acta Phys. -Chim. Sin., 2004,20(11): 1287-1291
120. Huang Xiang-Ping;Lü Hai-Feng;Huang Xin-Tang.A Simple Chemical Method of Opening and Decorating Carbon Nanotubes by Polyvinyl Alcohol[J]. Acta Phys. -Chim. Sin., 2004,20(10): 1242-1244
121. Wang Hui;Zhang Xiu-Juan;Zhang Xiao-Hong;Wu Shi-Kang.The Preparation of Nano-sized Silica Gel Suspension and the Recognition of Transition Metal Cations[J]. Acta Phys. -Chim. Sin., 2004,20(03): 313-317
122. Chu Dao-Bao;Wang Feng-Wu;Wei Yi-Jun;Yao Wen-Li;Li Xiao-Hua.Electrocatalytic Activities and Preparation of Nanocrystalline TiO2 -Pt Modified Electrode[J]. Acta Phys. -Chim. Sin., 2004,20(02): 182-185
123. Yang Kai;Wu Feng;Li Li;Wang Jing.Research on the Surface Modification of the Metal-Hydride Electrode[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1167-1170
124. Zhao Kai-Yuan;Wang Yu-Qing.Surface Complex Adsorption Wave of Cadmium Ion at Ultra-micro Disc-electrode Modified by Polyaniline[J]. Acta Phys. -Chim. Sin., 2003,19(08): 727-732
125. Wang Yan-Ling;Zhang Guo-Rong.The Preparation and Electrochemistry of the Modified Electrodes by the Nano Silver-Zirconium Phosphate Composite Film[J]. Acta Phys. -Chim. Sin., 2003,19(07): 647-650
126. Gu Feng-Cai;Zhao Zhu-Xuan;Li Ying-Hui;Men Juan;Yan Ju-Ming;Liu Rui-Xian;Zhang Li-Hua.Preparation and Characterization of SurfaceModified SnO2 Nanocrystals[J]. Acta Phys. -Chim. Sin., 2003,19(07): 621-625
127. Xu Yi-Ting;Dai Li-Zong;He Yun-You;Tahina Rakotoartsoa;JeanYves Gal;Wu HuiHuang.Electrochemical and Electrocatalytic Properties of Polyaniline Derivatives Membrane Modified Electrode[J]. Acta Phys. -Chim. Sin., 2003,19(06): 564-568
128. Zhang Yu-Zhong;Zhao Hong;Yuan Zhuo-Bin.Electrochemical Characteristics and Catalytic Properties of Poly (ferulic acid) Glassy Carbon Modified Electrode[J]. Acta Phys. -Chim. Sin., 2002,18(09): 841-845
129. Zhou Zhen-Hua;Wu Xiao-Man;Wang Yi;Lin Guo-Dong;Zhang Hong-Bin.Characteristics of Adsorption and Desorption of Hydrogen on Multi-walled Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2002,18(08): 692-698
130. Wang Hui;Mei Ming-Hua;Xie Hong-Zhi;Fang Yu;Zhang Xiao-Hong;Wu Shi-Kang.Photo-physical Behavior of Modified β-Cyclodextrin by Dimethylamino Chalcone in Different Solvents[J]. Acta Phys. -Chim. Sin., 2002,18(06): 495-499
131. Wang Feng-Bin;Jiang Hui-Jun;Xing Wei;Lu Tian-Hong;Chen Hui-Lan.Electrochemical and Electrocatalytic Properties of Microperoxidase-11 Adsorbed on the Poly-L-Lysine Modified Ag Electrode[J]. Acta Phys. -Chim. Sin., 2002,18(05): 404-408
132. Wang Jing;Wu Feng;Shan Zhong-Qiang.A Novel Hydrogen-storage Material--Microcrystalline Mg(Mn)[J]. Acta Phys. -Chim. Sin., 2002,18(02): 97-99
133. Chen Guo-Liang;Lin Heng;Zheng Xing-Hong;Chen Sheng-Pei;Sun Shi-Gang.Oxidation of n-propyl Alcohol on Pt and Sb,S Modified Pt Electrodes Using CV & EQCM[J]. Acta Phys. -Chim. Sin., 2002,18(02): 147-151
134. Wang Sheng-Fu;Du Dan;Zou Qi-Chao.Electrochemical Properties of L-cysteine Self-assembled Monolayers Modified[J]. Acta Phys. -Chim. Sin., 2001,17(12): 1102-1106
135. Ma Jian-Hua;Wu Guang-Ming;Cheng Yin-Bing;Sun Qi;Wang Jun-Ling;Shen Jun;Wang Jue.Preparation of Hydrophobic Optical Silica Thin Film with Sol-gel Method[J]. Acta Phys. -Chim. Sin., 2001,17(12): 1112-1116
136. Wang Jue;Zhao Bi-Ying;Xie You-Chang.Correlations between the Dispersion State of MgO and Catalytic Behavior of[J]. Acta Phys. -Chim. Sin., 2001,17(11): 966-971
137. Zhang Fen-Fen;Wu Xia-Qin;Meng Xiao-Yun;Guo Xiao-Ming;Zhang Zong-Rang.Electrochemical Impedance Spectra of Prussian Blue Film Modified Platinum Electrode[J]. Acta Phys. -Chim. Sin., 2001,17(09): 788-791
138. Zou Ling;Wu Xue-Dong;Chen Hai-Gang;Wang Da-Pu.Structural Characterization and Formation Mechanism of SurfaceModified Titanium Dioxide Nanoparticles[J]. Acta Phys. -Chim. Sin., 2001,17(04): 305-309
139. Yang Qiu-Xia, Gao Gui-Lian, Wang Xue-Lin.Electropolymerized Hemin Film Electrode and its Catalytic Reuction of Oxygen[J]. Acta Phys. -Chim. Sin., 2000,16(08): 741-745
140. Zhang Yu, Fu De-Gang, Cai Jian-Dong, Zhu Chun-Xia, Liu Ju-Zheng, Lu Zu-Hong.Surface-modification of CdS Nanoparticle and its Optical Properties[J]. Acta Phys. -Chim. Sin., 2000,16(05): 431-436
141. Jie Hong-Zhi, Wu Shi-Kang.Inclusion Behavior of Chemical Modified β-cyclodextrin in Alcohol/Water Mixed Solvents[J]. Acta Phys. -Chim. Sin., 2000,16(03): 248-252
142. Pan Zhan-Chang, Zeng Zhang-Yi, Li Qiong.Catalytic Reduction of Oxygen on Glassy Carbon Electrode Modefied with Dyestuff Direct Light Turquoise GL[J]. Acta Phys. -Chim. Sin., 1999,15(05): 462-466
143. Wang Yan-qin, Cheng Hu-Min, Ma Ji-Ming.The Photoelectrochemical Properties of Composite Titanium Dioxide and Ferric Oxide Nanocrystalline Electrodes[J]. Acta Phys. -Chim. Sin., 1999,15(03): 222-227
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146. Li Wen-Zhong, Miao Fang-Ming.Solvation Interaction and Stability of Modified Superoxide Dismutase[J]. Acta Phys. -Chim. Sin., 1998,14(04): 289-292
147. Zhang Ying, Xu Hai-Bo.CO Chemisorption on Disordered Binary Alloy[J]. Acta Phys. -Chim. Sin., 1998,14(01): 68-72
148. Zheng Dong-Hong,Lu Tian-Hong,Zhang Cun-Zhong,Li Guo-Zheng.Study on the Property of Vitamin B12-Modified Electrode and its Electrocatalysis for the Reduction of Oxygen[J]. Acta Phys. -Chim. Sin., 1997,13(09): 797-801
149. Li Yi-Jun,Liu Jun-Li,Dong Shao-Jun.Electrocatalytic Oxidation of Dihydric Phenol on Polypyrrole Film Modified Electrodes[J]. Acta Phys. -Chim. Sin., 1995,11(05): 460-464
150. Lv Gong-Xun, Li Shu-Ben, Savinov , E N, Parmon V N.Composite Sulfide Photocatalyst of CuχS·CdS Interface-Modified with Cobalt Phthalocyanine[J]. Acta Phys. -Chim. Sin., 1994,10(09): 790-795
151. Yu Bao-Long, Wu Xiao-Chun, Zou Bing-Suo, Zhang Gui-Lan, Tang Guo-Qing, Chen Wen-Ju.The Effect of Dielectric Confinement Effects on the Optica Properties of SnO2 Nanometer Particles[J]. Acta Phys. -Chim. Sin., 1994,10(02): 103-106
152. Song Shi-Zhe, Li Wei-Ming.Chemical and Electrochemical Modification of Porphyrin on Pure Iron Surface[J]. Acta Phys. -Chim. Sin., 1994,10(02): 135-140
153. Jin Wen, Dong Shao-Jun.Characterization of 1:12 Phosphomolybdic Anions Doped Polypyrrole (PMo12/PPy) Film Electrode[J]. Acta Phys. -Chim. Sin., 1994,10(02): 183-187
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