Density functional study of hydrogen adsorption and diffusion on Ni‐loaded graphene and graphene oxide. Issue 13 (15th April 2014)

• Record Type: Journal Article
• Authors: Li, Qingzheng; Wang, Houyuan; Xia, Haiping; Wei, Shihao; Yang, Jianhui
• Is Part Of: International journal of quantum chemistry. Volume 114:Issue 13(2014:Jul. 05)
• Page Start: 879
• Page End: 884
• Publication Date: 2014-04-15
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24680
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>In this work, we performed density functional calculations to investigate the adsorption and diffusion of hydrogen on Ni‐loaded graphene and single layer graphene oxide (SLGO). We evaluated the feasibility of hydrogen spillover in the presence of Ni₄ cluster and the role of oxygen‐containing groups. Our calculations indicate that the hydrogen diffusion is difficult to take place on the Ni/graphene interface due to the stronger NiH bond strength. Further, the chemisorbed H atoms are also hard to diffuse freely on the graphene surface. For the SLGO surface, both hydroxyl and epoxide groups may not facilitate the hydrogen diffusion. Instead, they are readily attracted by the nearby Ni catalyst and hydrogenated to water molecules. © 2014 Wiley Periodicals, Inc.</p> </abstract>