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DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface
Gao, HW (Gao, Hongwei)
2016
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume657Issue:7Pages:11-17
Abstract

GGA/PW91 exchange-correlation functional within periodic density functional theory (DFT) has been used to investigate the adsorption properties of different metal atoms (Pt, Pd, Ag, Sn and In) on the O-terminated and Al-terminated gamma-Al2O3 (110) surface. The predicted adsorption energies follow the order Sn > In > Ag > Pd > Pt. It is found that O-bridge position is the most favorable site for single Pt, Pd, Ag, Sn and In adsorption on the O-terminated gamma-Al2O3 (110) surface. It is found that the most favorable site on the Al- terminated gamma-Al2O3 (110) surface is O-top position.

KeywordDft Catalyst Pt/gamma-al2o3 Adsorption Properties (110) Surface
DOI10.1016/j.cplett.2016.05.056
Indexed BySCI
WOS IDWOS:000383444700003
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4650
Collection省部共建新疆特有药用资源利用重点实验室
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 . DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface[J]. CHEMICAL PHYSICS LETTERS,2016,657(7):11-17.
APA Gao, HW .(2016).DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface.CHEMICAL PHYSICS LETTERS,657(7),11-17.
MLA Gao, HW ."DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface".CHEMICAL PHYSICS LETTERS 657.7(2016):11-17.
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