A novel structure of graphene deposited Ni (111) substrate to enhance the hydrogen adsorption and dissociation: Atomic insights from ReaxFF molecular dynamics simulations and DFT calculations

被引：1

作者：

Cheng, Qiang ^{[1
]}

Sopu, Daniel ^{[2
]}

Zhang, Jianliang ^{[1
]}

Conejo, Alberto N. ^{[1
]}

Wang, Yaozu ^{[3
]}

Eckert, Juergen ^{[2
]}

Liu, Zhengjian ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Sch Met & Ecol Engn, 30th Xueyuan Rd, Beijing 100083, Peoples R China

[2] Austrian Acad Sci, Erich Schmid Inst Mat Sci, Jahnstr 12, A-8700 Leoben, Austria

[3] Univ Sci & Technol Beijing, Inst Artificial Intelligence, 30th Xueyuan Rd, Beijing 100083, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2024年 / 671卷

基金：

中国国家自然科学基金;

关键词：

Hydrogen adsorption and dissociation; Graphene@Ni structure; ReaxFF MD simulations; Electron density difference; Dissociation mechanisms; REACTIVE FORCE-FIELD; STORAGE; CARBON; SCALE;

D O I：

10.1016/j.apsusc.2024.160739

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, a single-graphene deposited Ni (1 11) surface has been constructed to study the adsorption and dissociation processes of hydrogen. On the premise of using DFT calculations to verify the rationality of the parameters, ReaxFF molecular dynamics was performed to simulate the reaction of hydrogen on different surfaces and to check whether hydrogen could penetrate graphene and diffuse into the Ni substrate. We found that the Ni substrate affects the surface properties of graphene, accelerating hydrogen adsorption and promoting dissociation. This effect only applies to single-layer graphene which, compared to the original graphene, increases the adsorption efficiency by a factor of 4 and promotes the dissociation of 10% of the hydrogen. It is worth noting that the position of hydrogen dissociation was exactly the ripples where the deposition of a single layer occurred on the graphene.

引用

页数：10