Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst

doi:10.1016/j.molstruc.2008.03.041

科研成果详情

题名	Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst
作者	Gao, Hongwei1; He, Hong 2; Zhang, Changbin 2; Yan, Tingxia 3
发表日期	2008-11-26
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-Al(2)O(3) catalyst
其他关键词	FORMALDEHYDE ; FTIR ; OXIDATION ; METHANOL
摘要	Density functional theory (DFT) calculations and in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) were performed to study the formation and adsorption of formate species over the Cu-Al(2)O(3) catalyst. The geometrical structures and vibration spectra of calculated models were obtained at the PBE1PBE level of DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra 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 the Cu-Al(2)O(3) catalyst at the room temperature. (C) 2008 Elsevier B.V. All rights reserved.
资助项目	Wenzhou Medical College
出版者	ELSEVIER SCIENCE BV
出版地	AMSTERDAM
ISSN	0022-2860
EISSN	1872-8014
卷号	891 期号:1-3 页码:242-246
DOI	10.1016/j.molstruc.2008.03.041
页数	15
WOS类目	Chemistry, Physical
WOS研究方向	Chemistry
WOS记录号	WOS:000261537800036
收录类别	SCIE ; EI ; SCOPUS
EI入藏号	20084511690272
EI主题词	Density functional theory
URL	查看原文
SCOPUSEID	2-s2.0-55249097923
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：5[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/6072
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.Chinese Acad Sci, Ecoenvironm Sci Res Ctr, Beijing 100085, Peoples R China; 3.Wenzhou Med Coll, State Property Adm Dept, Zhejiang 325035, 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,He, Hong,Zhang, Changbin,et al. Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,891(1-3):242-246.
APA	Gao, Hongwei, He, Hong, Zhang, Changbin, & Yan, Tingxia. (2008). Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst. JOURNAL OF MOLECULAR STRUCTURE, 891(1-3), 242-246.
MLA	Gao, Hongwei,et al."Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst".JOURNAL OF MOLECULAR STRUCTURE 891.1-3(2008):242-246.