DFT study of NO adsorption on pristine graphene
Gao, HW (Gao, Hongwei); Liu, ZJ (Liu, Zhijie); Gao, HW
2017
发表期刊RSC ADVANCES
卷号7期号:22页码:13082-13091
摘要This study reports in detail the adsorption of NO exhaust gas on pristine graphene by a first-principle. Ten kinds of adsorption configurations were built for three different adsorption sites on graphene. Structure optimization was carried out using different approximation methods; we found that the optimal method was the PBEsol approximation under the GGA approximation, and the orbital cutoff was 6 (A) under circle. Optimal parameters were used to calculate the adsorption energy, charge Mulliken, electron density difference, LUMO HOMO, and projected density of states (PDOS) for these ten kinds of adsorption configurations. We found that the adsorption of NO molecules on graphene was a physical adsorption process, and electrons were transferred from graphene to a NO molecule. The optimal adsorption site of graphene indicated the B-site, followed by the T-site, and the least negative adsorbed position was the H-site. Meanwhile, adsorption energy analysis showed that O-end graphene was the most stable adsorption configuration.
DOI10.1039/c6ra27137e
收录类别SCI
WOS记录号WOS:000395935300007
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4793
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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GB/T 7714
Gao, HW ,Liu, ZJ ,Gao, HW. DFT study of NO adsorption on pristine graphene[J]. RSC ADVANCES,2017,7(22):13082-13091.
APA Gao, HW ,Liu, ZJ ,&Gao, HW.(2017).DFT study of NO adsorption on pristine graphene.RSC ADVANCES,7(22),13082-13091.
MLA Gao, HW ,et al."DFT study of NO adsorption on pristine graphene".RSC ADVANCES 7.22(2017):13082-13091.
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