Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets |
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| Authors: | Hong-ping Zhang Xue-gang Luo Xiao-yang Lin Xiong Lu Yang Leng |
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| Affiliation: | 1. Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, People''s Republic of China;2. Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, Sichuan, People''s Republic of China;3. Department of Mechanical Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong, People''s Republic of China |
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| Abstract: | The effect of different doped atoms on the interactions between graphene sheets and hydrogen molecules were investigated by density functional theory calculations. The interactions between graphene sheets and hydrogen molecules can be adjusted by doped atoms. The Ti-doped graphene sheet had the largest interaction energy with the hydrogen molecule (approximately −0.299 eV), followed by the Zn-doped graphene sheet (about −0.294 eV) and then the Al-doped graphene sheet (approximately −0.13 eV). The doped N atom did not improve the interactions between the N-doped graphene sheet and the hydrogen molecule. Our results may serve as a basis for the development of hydrogen storage materials. |
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| Keywords: | Doped graphene Hydrogen adsorption Density functional theory |
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