Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst

doi:10.1016/j.theochem.2008.02.004

科研成果详情

题名	Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst
作者	Gao, Hongwei1; Yan, Tingxia 2; Zhang, Changbin 3; He, Hong 3
发表日期	2008-05-30
发表期刊	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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	GENERALIZED GRADIENT APPROXIMATION ; FORMALDEHYDE ; FTIR ; OXIDATION ; SPECTROSCOPY ; FUNCTIONALS ; METHANOL
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 DFT-PBE1PBE and DFT-MPW1PW91 method are in good agreement with the experimental spectroscopic results. The mechanism of the catalyst deactivation and regeneration was also discussed during the process of the removal of HCHO on Cu-Al2O3 catalyst at room temperature. (c) 2008 Elsevier B.V. All rights reserved.
出版者	ELSEVIER SCIENCE BV
出版地	AMSTERDAM
ISSN	0166-1280
卷号	857 期号:1-3 页码:38-43
DOI	10.1016/j.theochem.2008.02.004
页数	6
WOS类目	Chemistry, Physical
WOS研究方向	Chemistry
WOS记录号	WOS:000256114300007
收录类别	SCIE ; SCOPUS
URL	查看原文
SCOPUSEID	2-s2.0-42649106477
通讯作者地址	[Gao, Hongwei]Wenzhou Med Coll, Inst Watershed Sci & Environm Ecol, Zhejiang 325035, Peoples R China.
引用统计	被引频次：13[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/6074
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, Zhejiang 325035, Peoples R China; 2.Wenzhou Med Coll, State Property Adm Dept, Zhejiang 325035, Peoples R China; 3.Chinese Acad Sci, Ecoenvironm Sci Res Ctr, Beijing 100085, 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,Zhang, Changbin,et al. Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,857(1-3):38-43.
APA	Gao, Hongwei, Yan, Tingxia, Zhang, Changbin, & He, Hong. (2008). Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 857(1-3), 38-43.
MLA	Gao, Hongwei,et al."Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 857.1-3(2008):38-43.