Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

被引：61

作者：

Pidko, Evgeny A. ^{[1
,2
,3
]}

机构：

[1] ITMO Univ, Theoret Chem Grp, Lomonosova Str 9, St Petersburg 191002, Russia

[2] Eindhoven Univ Technol, Schuit Inst Catalysis, Inorgan Mat Chem Grp, POB 513, NL-5600 MB Eindhoven, Netherlands

[3] Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands

来源：

ACS CATALYSIS | 2017年 / 7卷 / 07期

关键词：

SITE HETEROGENEOUS CATALYSTS; DENSITY-FUNCTIONAL THEORY; CHEMICAL ACCURACY; ADSORPTION COMPLEXES; HYDROXYL-GROUPS; P-XYLENE; ACID; REACTIVITY; ZEOLITES; DFT;

D O I：

10.1021/acscatal.7b00290

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：4230 / 4234

页数：5