The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo3VO x catalyst

Kimberly Chenoweth; Adri C.T. Van Duin; William A. Goddard

doi:10.1002/anie.200902574

The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo₃VO _x catalyst

Kimberly Chenoweth
, Adri C.T. Van Duin
, William A. Goddard

Research output: Contribution to journal › Article › peer-review

Abstract

What's your occupation? The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo ₃VO_x 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).

Original language	English
Pages (from-to)	7630-7634
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	48
Issue number	41
DOIs	https://doi.org/10.1002/anie.200902574
Publication status	Published - 28 Sept 2009
Externally published	Yes

Keywords

Heterogeneous catalysts
Molecular dynamics
Molybdenum
Reaxff
Vanadium

Access to Document

10.1002/anie.200902574

Cite this

@article{926ca02ce7324f8981ee93baa5059ddc,

title = "The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo3VO x catalyst",

abstract = "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).",

keywords = "Heterogeneous catalysts, Molecular dynamics, Molybdenum, Reaxff, Vanadium",

author = "Kimberly Chenoweth and \{Van Duin\}, \{Adri C.T.\} and Goddard, \{William A.\}",

year = "2009",

month = sep,

day = "28",

doi = "10.1002/anie.200902574",

language = "English",

volume = "48",

pages = "7630--7634",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

number = "41",

}

TY - JOUR

T1 - The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics

T2 - Application to the Mo3VO x catalyst

AU - Chenoweth, Kimberly

AU - Van Duin, Adri C.T.

AU - Goddard, William A.

PY - 2009/9/28

Y1 - 2009/9/28

N2 - 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).

AB - 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).

KW - Heterogeneous catalysts

KW - Molecular dynamics

KW - Molybdenum

KW - Reaxff

KW - Vanadium

UR - https://www.scopus.com/pages/publications/70349992660

U2 - 10.1002/anie.200902574

DO - 10.1002/anie.200902574

M3 - Article

AN - SCOPUS:70349992660

SN - 1433-7851

VL - 48

SP - 7630

EP - 7634

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 41

ER -

The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo₃VO _x catalyst

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this