DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the Cu-Al2O3 catalyst

doi:10.1016/j.molstruc.2008.01.042

科研成果详情

题名	DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the Cu-Al2O3 catalyst
作者	Gao, Hongwei1; Yan, Tingxia 2
发表日期	2008-10-29
发表期刊	JOURNAL OF MOLECULAR STRUCTURE 影响因子和分区
语种	英语
原始文献类型	Article
关键词	DFT In situ DRIFTS Simulated spectra Formate Cu-Al2O3 catalyst
其他关键词	MOLECULAR-ORBITAL METHODS ; EFFECTIVE CORE POTENTIALS ; TRANSITION-METAL ATOMS ; GAUSSIAN-BASIS SETS ; ROW ATOMS ; FORMALDEHYDE ; FTIR ; SPECTROSCOPY ; OXIDATION ; ENERGIES
摘要	The formation and adsorption of formate species over Cu-Al2O3 catalyst at room temperature have been studied by means of in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and theory calculations. The geometrical structures and vibration spectra were obtained at the density function theory (DFT) and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra for MPW1PW91/SDD method are in good agreement with the experimental spectroscopic results. (C) 2008 Elsevier B.V. All rights reserved.
资助项目	College Science Fund for Start-up Program of Wenzhou Medical College
出版者	ELSEVIER SCIENCE BV
出版地	AMSTERDAM
ISSN	0022-2860
卷号	889 期号:1-3 页码:191-196
DOI	10.1016/j.molstruc.2008.01.042
页数	30
WOS类目	Chemistry, Physical
WOS研究方向	Chemistry
WOS记录号	WOS:000260694800024
收录类别	SCIE ; EI ; SCOPUS
EI入藏号	20084111629065
EI主题词	Copper compounds
URL	查看原文
SCOPUSEID	2-s2.0-52949147135
通讯作者地址	[Gao, Hongwei]Wenzhou Med Coll, Inst Watershed Sci & Environm Ecol, Wenzhou 325035, Zhejiang, Peoples R China.
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://kms.wmu.edu.cn/handle/3ETUA0LF/19075
专题	附属第一医院_国有资产管理处
通讯作者	Gao, Hongwei
作者单位	1.Wenzhou Med Coll, Inst Watershed Sci & Environm Ecol, Wenzhou 325035, Zhejiang, Peoples R China; 2.Wenzhou Med Coll, State Property Adm Dept, Wenzhou 325035, Zhejiang, Peoples R China
第一作者单位	温州医科大学
通讯作者单位	温州医科大学
第一作者的第一单位	温州医科大学
推荐引用方式 GB/T 7714	Gao, Hongwei,Yan, Tingxia. DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the Cu-Al2O3 catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,889(1-3):191-196.
APA	Gao, Hongwei, & Yan, Tingxia. (2008). DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the Cu-Al2O3 catalyst. JOURNAL OF MOLECULAR STRUCTURE, 889(1-3), 191-196.
MLA	Gao, Hongwei,et al."DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the Cu-Al2O3 catalyst".JOURNAL OF MOLECULAR STRUCTURE 889.1-3(2008):191-196.