B、N、S掺杂石墨烯表面质子吸附的第一性原理研究

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

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.

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 in graphene.In view of the absorption energy,B-,N-and S-doping are favorable for the H^(+)absorption in graphene.The results obtained are instructive for graphene in the fields of hydrogen storage,hydrogen isotope separation and fuel cells,etc.