B、N、S掺杂石墨烯表面质子吸附的第一性原理研究

表面吸附是石墨烯中质子(H~+)输运的基础步骤.本文基于第一性原理计算研究了B、N、S掺杂对石墨烯表面H~+吸附行为的影响.结果表明，B、N、S掺杂对石墨烯的晶体结构、内聚能及电子性质有重要影响，且影响程度与掺杂元素的性质密切相关，进而导致对石墨烯表面H~+吸附行为产生不同程度的影响.从吸附能的观点看，N、B、S掺杂对石墨烯表面H~+的吸附有利.研究结果对石墨烯在氢贮存、氢同位素分离、燃料电池等领域的应用具有重要的指导意义.

Proton absorption on B-, N-, S-doped graphene: a first-principles study

The surface absorption is the fundamental step for proton (H+) transport in graphene. Effects of B-, N- and S-doping on the H+ absorption on graphene have been investigated based on first-principles calculations in this work. It is found that B, N and S have significant influences on the crystal structure, coherent energy and electronic properties of graphene, and the influence extent depends strongly on the doping element, resulting in different effects on H+ absorption behaviors on graphene. In view of the absorption energy, B-, N- and S-doping are unfavorable for the H+ absorption on graphene. The results obtained are instructive for graphene in the fields of hydrogen storage, hydrogen isotope separation and fuel cells, etc.