XJIPC OpenIR  > 省部共建新疆特有药用资源利用重点实验室
DFT study of NO adsorption on pristine graphene
Gao, HW (Gao, Hongwei); Liu, ZJ (Liu, Zhijie); Gao, HW
2017
Source PublicationRSC ADVANCES
Volume7Issue:22Pages:13082-13091
AbstractThis 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
Indexed BySCI
WOS IDWOS:000395935300007
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4793
Collection省部共建新疆特有药用资源利用重点实验室
Corresponding AuthorGao, HW
AffiliationChinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
Recommended Citation
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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