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

doi:10.1088/1674-1056/22/6/067101

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.

Keywords: hydrogen storage graphene titanium density functional theory

Received: 17 April 2012
Revised: 22 November 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.20.-r	(Electron states at surfaces and interfaces)
	73.50.-h	(Electronic transport phenomena in thin films)

Fund: 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).

Corresponding Authors: Pan Hong-Zhe
E-mail: panhongzhe@lyu.edu.cn

Cite this article:

Pan Hong-Zhe (潘洪哲), Wang Yong-Long (王永龙), He Kai-Hua (何开华), Wei Ming-Zhen (魏明真), Ouyang Yu (欧阳雨), Chen Li (陈丽) First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes 2013 Chin. Phys. B 22 067101

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

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