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Chloroform Hydrodechlorination over Palladium-Gold Catalysts: A First-Principles DFT Study
Xu, Lang1; Yao, Xiaoqian2; Khan, Ahmad1; Mavrikakis, Manos1
2016-05-09
发表期刊CHEMCATCHEM
ISSN1867-3880
卷号8期号:9页码:1739-1746
摘要Hydrodechlorination is a promising method for treating toxic chlorocarbon compounds. Pd is among the most effective catalysts for chloroform hydrodechlorination, and experiments have shown that the Pd-Au alloy catalyst yields superior catalytic performance over pure Pd. Here we examine the chloroform hydrodechlorination mechanism over Pd(111) and Pd-ML/Au(111) surfaces using periodic, self-consistent density functional theory calculations (DFT, GGA-PW91) and maximum rate analysis. We suggest that the reaction occurs on both surfaces through complete dechlorination of chloroform followed by hydrogenation of CH* to methane, and that the initial dechlorination step is likely the rate-limiting step. On Pd(111), the chloroform dechlorination barrier is 0.24 eV higher than the desorption barrier, whereas on Pd-ML/Au(111), the chloroform dechlorination barrier is 0.07 eV lower than the desorption barrier, which can explain the higher hydrodechlorination activity of the Pd-Au alloy catalyst.
关键词Alloys Carbon Chlorine Density Functional Calculations Hydrogenation
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1002/cctc.201600144
收录类别SCI
语种英语
关键词[WOS]VOLATILE ORGANIC-COMPOUNDS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; OXIDATION ; PD ; NANOPARTICLES ; HYDROCARBONS ; HYDRODEHALOGENATION ; TRICHLOROETHYLENE ; DECHLORINATION
WOS研究方向Chemistry
WOS类目Chemistry, Physical
项目资助者U.S. Department of Energy (DOE)-Basic Energy Sciences (BES), Office of Chemical Sciences(DE-FG02-05ER15731) ; National Natural Science Foundation of China(21276255) ; K. C. Wong Education Foundation ; Department of Energy's Office of Biological and Environmental Research located at PNNL ; U.S. Department of Energy, Office of Science(DE-AC02-06CH11357 ; DE-AC02-05CH11231)
WOS记录号WOS:000379528500020
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21241
专题多相复杂系统国家重点实验室
作者单位1.Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
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Xu, Lang,Yao, Xiaoqian,Khan, Ahmad,et al. Chloroform Hydrodechlorination over Palladium-Gold Catalysts: A First-Principles DFT Study[J]. CHEMCATCHEM,2016,8(9):1739-1746.
APA Xu, Lang,Yao, Xiaoqian,Khan, Ahmad,&Mavrikakis, Manos.(2016).Chloroform Hydrodechlorination over Palladium-Gold Catalysts: A First-Principles DFT Study.CHEMCATCHEM,8(9),1739-1746.
MLA Xu, Lang,et al."Chloroform Hydrodechlorination over Palladium-Gold Catalysts: A First-Principles DFT Study".CHEMCATCHEM 8.9(2016):1739-1746.
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