Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors

doi:10.1021/acscatal.8b02423

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors
	Xu, HX ; Cheng, DJ ; Gao, Y ; Zeng, XC
刊名	ACS CATALYSIS
	2018
卷号	8 期号:10 页码:9702-9710
关键词	CO OXIDATION HETEROGENEOUS CATALYSIS NANOPARTICLE CATALYSTS COORDINATION NUMBERS AU NANOPARTICLES ACTIVE-SITE CLUSTERS AU/TIO2 IDENTIFICATION MECHANISM
ISSN号	2155-5435
DOI	10.1021/acscatal.8b02423
文献子类	期刊论文
英文摘要	The de novo design of nanocatalysts with high activity is a challenging task, since prediction of catalytic activities of nanoclusters on the basis of simple descriptors is still a frontier of research. Herein, we present a simple model to build a geometry-adsorption-activity relationship for gold nanoclusters using CO oxidation as the benchmark probe. On the basis of extensive density functional theory calculations, the geometry indices (generalized local coordination number and curvature angle of the surface Au atoms) of numerous Au nanoclusters are found to be well correlated with the binding strength of CO and O-2, as well as the activation barriers of CO oxidation by using the Bronsted-Evans-Polanyi (BEP) relationship and Sabatier analysis. In particular, this predictive model with simple structure descriptors can be extended to Au nanoparticles (NPs) with larger sizes and various shapes. Such a predictive model can provide a useful rule of thumb for experimentalists to quickly assess catalytic activity from only gathering the structural characteristics of Au NPs before performing more involved catalytic measurements. This model may also offer a cost-effective way for the rational design of nanocatalysts: for example, to assist experimentalists in making Au nanoclusters with the maximum number of active sites.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/30852]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Div Interfacial Water, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 3.Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA 4.Beijing Univ Chem Technol, Beijing Adv Innovat Ctr Soft Matter Sci & Engn, State Key Lab Organ Inorgan Composites, Beijing Key Lab Energy Environm Catalysis, Beijing 100029, Peoples R China 5.Univ Nebraska, Dept Biomol & Chem Engn, Lincoln, NE 68588 USA
推荐引用方式 GB/T 7714	Xu, HX,Cheng, DJ,Gao, Y,et al. Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors[J]. ACS CATALYSIS,2018,8(10):9702-9710.
APA	Xu, HX,Cheng, DJ,Gao, Y,&Zeng, XC.(2018).Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors.ACS CATALYSIS,8(10),9702-9710.
MLA	Xu, HX,et al."Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors".ACS CATALYSIS 8.10(2018):9702-9710.