期刊
CARBON
卷 152, 期 -, 页码 344-353出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2019.05.080
关键词
Nanosheet; Dopant; Adsorption; Desorption; Storage capacity; Defects; Bonding nature
资金
- Australian Research Council (ARC) Future Fellowship [FT170100373]
- HCED in Iraq (PhD scholarship)
- University of Western Australia
- National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information [KSC-2018-C2-0028]
Inspired by the promise of hydrogen (H-2) as a clean alternate to the existing energy sources, we have employed spin-polarized density functional theory calculations on a recently designed two-dimensional C4N monolayer as a promising H-2 storage material. By means of first principles DFT calculations, we have comprehensively studied the geometric and electronic properties of pristine, defected and metal-doped C4N nanosheets and further explored their H-2 storage properties. We found that light metal dopants such as Li, Na, K, Mg, and Ca bind strongly to defects on a C4N nanosheet with binding energies of 3-4 eV per dopant. These binding energies are sufficiently strong to surpass metal clustering. Thermal stability of the metal-doped C4N nanosheets has been further verified by means of ab initio molecular dynamics simulations. The bonding nature of the metal dopants with the C4N nanosheet has been studied through Bader analysis and Roby-Gould methods and the electronic properties were studied through density of states. We found that each dopant in the metal-doped C4N nanosheet can bind up to five H-2 molecules with adsorption energies ranging between 0.15 and 0.60 eV/H-2, which results in optimal H-2 storage capacities. Finally, we employed thermodynamic analysis to investigate the H-2 adsorption/desorption mechanism under practical operating conditions. (C) 2019 Elsevier Ltd. 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