期刊
APPLIED SURFACE SCIENCE
卷 386, 期 -, 页码 247-254出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2016.06.019
关键词
Density functional theory; g-C3N4; Ti-decoration; Hydrogen adsorption; Molecular dynamics
类别
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [2015R1D1A1A01058991, 2016R1A6A1A03012877]
- China Scholarship Council [201408260037]
Ti-decorated graphitic carbon nitride (g-C3N4) monolayer as a promising material system for high capacity hydrogen storage is proposed through density functional theory calculations. The stability and hydrogen adsorption of Ti-decorated g-C3N4 is analyzed by computing the adsorption energy, the charge population, and electronic density of states. The most stable decoration site of Ti atom is the triangular N hole in g-C3N4 with an adsorption energy of -7.58 eV. The large diffusion energy barrier of the adsorbed Ti atom of 6.00 eV prohibits the cluster formation of Ti atoms. The electric field induced by electron redistribution of Ti -adsorbed porous g-C3N4 significantly enhanced hydrogen adsorption up to five H-2 molecules at each Ti atom with an average adsorption energy of 0.30 eV/H-2. The corresponding hydrogen capacity reaches up to 9.70 wt% at 0 K. In addition, the hydrogen capacity is predicted to be 6.30 wt% at 233 K and all adsorbed H-2 are released at 393 K according to molecular dynamics simulation. Thus, the Ti -decorated g-C3N4 monolayer is suggested to be a promising material for hydrogen storage suggested by the DOE for commercial applications. (C) 2016 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据