This work studied the interaction between pure and V, Fe, Ni, Pd, Si, P, S, Cl doped graphene and the CaH2 molecule using density functional ( DFT) theory. The results showed that there are large interactions be-tween the CaH2 and all the graphene surfaces. However, interactions between CaH2 and doped graphene surfaces are stronger than that between CaH2 and the pure graphene surface. Among all the doped atoms, the Pd doped graphene surface has the greatest interaction with the CaH2 molecule and S doped graphene is the second, where-as there is a small difference between CaH2 and other doped graphene surfaces. These results suggest that all the dopants are helpful to desorb H atoms of CaH2 , whereas the Pd and S atoms have the strongest effects on the de-hydrogenation of the CaH2 molecule. This work will be hopeful to provide useful theoretical reference value for the adsorption hydrogen and dehydrogenation of CaH2 molecules in the graphene-based materials.%本研究采用密度泛函理论研究了纯的及V,Fe,Ni,Pd,Si,P,S和Cl掺杂原子的石墨烯和CaH2分子之间相互作用.研究结果发现CaH2分子与所有石墨烯表面均具有较大的相互作用,而CaH2分子与掺杂石墨烯相互作用都大于与纯石墨烯的相互作用,在所有掺杂原子中,其中与Pd掺杂石墨烯具有最大的相互作用,S次之,其它掺杂石墨烯与CaH2分子相互作用能力相差不大.这些结果表明虽然所有石墨烯均有助于CaH2中H原子的脱附,但掺杂石墨烯脱附能力仍然大于纯的石墨烯.在掺杂原子中,Pd和S掺杂石墨烯对CaH2中H原子的脱附效果最好,其它的掺杂原子脱附效果相差不明显.此研究结果将有望为CaH2分子在石墨烯基材料中吸氢-脱氢行为提供有用的理论参考价值.
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