Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI:10.1002/qua.27467
K. Iyakutti, Rence P. Reji, K. Ajaijawahar, I. Lakshmi, R. Rajeswarapalanichamy, V. J. Surya, A. Karthigeyan, Y. Kawazoe
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Abstract

The interaction of H, H2, and MgH2 with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's pz electrons is well brought out. Similar investigations are carried out for H2, MgH2. In the case of H atom, a HC covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H2 and MgH2 with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.

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H、H2 和 MgH2 与石墨烯的相互作用以及在储氢中的可能应用--密度函数计算研究
本研究采用密度泛函理论研究了 H、H2 和 MgH2 与石墨烯的相互作用,以探索利用石墨烯或功能化石墨烯作为储氢介质的可能性。H 原子被放置在距离石墨烯表面不同距离的位置上,并对其能量进行了详细计算。H 的 s 电子与石墨烯 pz 电子的相互作用程度得到了很好的体现。对 H2 和 MgH2 也进行了类似的研究。在 H 原子的情况下,形成了 HC 共价键。这一过程是质子通过石墨烯转移的先决条件。H2 和 MgH2 与石墨烯的相互作用不同于 H 原子。由此得出结论,功能化石墨烯将成为储氢等应用的更好基底/候选材料。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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