The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

被引：70

作者：

Chenoweth, Kimberly ^{[2
]}

van Duin, Adri C. T. ^{[3
]}

Goddard, William A., III ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

[2] Smith Coll, Dept Chem, Northampton, MA 01063 USA

[3] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2009年 / 48卷 / 41期

关键词：

heterogeneous catalysts; molecular dynamics; molybdenum; ReaxFF; vanadium; METAL-OXIDE CATALYSTS; SELECTIVE OXIDATION; FORCE-FIELD; PROPANE AMMOXIDATION; BISMUTH MOLYBDATES; MOLECULAR-DYNAMICS; ORTHORHOMBIC PHASE; ATOM SIMULATIONS; MECHANISM; PROPENE;

D O I：

10.1002/anie.200902574

中图分类号：

O6 [化学];

学科分类号：

070301 [无机化学];

摘要：

What's your occupation? The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo 3VOx multimetal oxide (MMO) catalyst. It provides insight into the oxidation state and coordination environment of the metal sites, identifies donor-acceptor networks in the catalyst, and predicts selectivity for molecular diffusion into channels of the framework (see picture). © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：7630 / 7634

页数：5

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