First-principles study of V-decorated porous graphene for hydrogen storage

被引：41

作者：

Yuan, Lihua ^{[1
,2
]}

Wang, Daobin ^{[2
]}

Gong, Jijun ^{[2
]}

Zhang, Cairong ^{[1
,2
]}

Zhang, Liping ^{[2
]}

Zhang, Meiling ^{[2
,3
]}

Wu, Xiaojuan ^{[1
]}

Kang, Long ^{[1
]}

机构：

[1] Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China

[2] Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China

[3] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 73000, Gansu, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 726卷

关键词：

Porous graphene; Hydrogen storage; Ab initio MD; First-principles; ADSORPTION; TI; DESORPTION; CAPACITY; AL;

D O I：

10.1016/j.cplett.2019.04.026

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：

Hydrogen storage capacity on vanadium (V) decorated porous graphene (PG) has been studied using first-principles calculations. The results show, to avoid a tendency of clustering among V atoms, the maximum number of adsorbed V atoms is two for both sides of the PG unit cell, and four H-2 molecules can be adsorbed around each V atom. Furthermore, at 300 K and without external pressure, ab initio molecular-dynamics simulations results show that six H-2 molecules can be stably adsorbed on both sides of unit cell of PG decorated with V atoms with the gravimetric hydrogen storage capacity of 4.58 wt%.

引用

页码：57 / 61

页数：5

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