Journal
MATERIALS RESEARCH EXPRESS
Volume 6, Issue 9, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/ab2dc0
Keywords
doped graphene; first principle; density functional theory
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Funding
- National Natural Science Foundation of China [11504177, 51602159]
- Natural Science Foundation of Jiangsu Province [BK20171442]
- China Postdoctoral Science Foundation [2018T110480]
- Postgraduate Research& Practice Innovation Program of Jiangsu Province [SJCX18_ 0290]
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The electronic structure characteristics of Pt-1-, Pt-2-,Pt-3- and Pd-1-doped graphene were investigated by first-principles calculations based on density functional theory (the subscript represents the number of dopant atoms). It is found that either Pt or Pd atom can improve the conductivity of graphene, while the stability of Pt doping is better than that of Pd. The conductivity of graphene is also improved by increasing the doping concentration. However, the stability of doped graphene decreases with the increase of doping concentration. Pt-1- and Pt-2-doped graphene can achieve a good compromise between the stability and electrical conductivity. The adsorption states of H-2 on pristine, Pt-1- and Pt-2-doped graphene were also calculated. The results showed that Pt-1-doped graphene can be the best choice to realize the applications of hydrogen-adsorbed graphene.
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