中国物理B ›› 2013, Vol. 22 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/22/6/067101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes

潘洪哲a b, 王永龙a, 何开华b, 魏明真a, 欧阳雨a, 陈丽a   

  1. a School of Science, Linyi University, Linyi 276005, China;
    b Department of Physics, China University of Geosciences, Wuhan 430074, China
  • 收稿日期:2012-04-17 修回日期:2012-11-22 出版日期:2013-05-01 发布日期:2013-05-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974076, 11047020, and 11204120) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2012AM022).

First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes

Pan Hong-Zhe (潘洪哲)a b, Wang Yong-Long (王永龙)a, He Kai-Hua (何开华)b, Wei Ming-Zhen (魏明真)a, Ouyang Yu (欧阳雨)a, Chen Li (陈丽)a   

  1. a School of Science, Linyi University, Linyi 276005, China;
    b Department of Physics, China University of Geosciences, Wuhan 430074, China
  • Received:2012-04-17 Revised:2012-11-22 Online:2013-05-01 Published:2013-05-01
  • Contact: Pan Hong-Zhe E-mail:panhongzhe@lyu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974076, 11047020, and 11204120) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2012AM022).

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摘要： The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene. We find that a graphene layer with titanium (Ti) atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from -0.170 eV to -0.518 eV. Based on the adsorption energy criterion, we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high. The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer has no contribution to hydrogen adsorption.

关键词: hydrogen storage, graphene, titanium, density functional theory

Abstract: The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene. We find that a graphene layer with titanium (Ti) atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from -0.170 eV to -0.518 eV. Based on the adsorption energy criterion, we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high. The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer has no contribution to hydrogen adsorption.

Key words: hydrogen storage, graphene, titanium, density functional theory

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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73.20.-r (Electron states at surfaces and interfaces) 73.50.-h (Electronic transport phenomena in thin films)