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Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x

Goddard, William A., III and van Duin, Adri and Chenoweth, Kimberly and Cheng, Mu-Jeng and Pudar, Sanja and Oxgaard, Jonas and Merinov, Boris and Jang, Yun Hee and Persson, Petter (2006) Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO_x. Topics in Catalysis, 38 (1-3). pp. 93-103. ISSN 1022-5528. doi:10.1007/s11244-006-0074-x.

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We have developed a new reactive force field, ReaxFF, for use in molecular dynamics (MD) simulations to investigate the structures and reactive dynamics of complex metal oxide catalysts. The parameters in ReaxFF are derived directly from QM and have been validated to provide reasonable accuracy for a wide variety of reactions. We report the use of ReaxFF to study the activation and conversion of propene to acrolein by various metal oxide surfaces. Using high-remperature MD-simulations on metal oxides slabs exposed to a propene gas phase we find that (1) Propene is not activated by MoO_3 but it is activated by amorphous Bi_2O_3 to form allyl which does not get oxidized by the surface; (2) Propene is activated by Bi_2Mo_3O_(12) to form an allyl-radical and the hydrogen gets abstracted by a Mo=O bond, which is bridged via an O to a Bi-site; (3) Propene is activated over V_2O_5 to form an allyl, which is then selectively oxidized on the surface to form acrolein. The propene reations on V_2O_5 occur at lower temperatures than on Bi_2O_3 or Bi_2Mo_3O_(12). The results are all consistent with experimental observations, encouraging us that such investigations will enhance our mechanistic understanding of catalytic hydrocarbon oxidation sufficiently to suggest modifications for improving efficiency and/or selectivity.

Item Type:Article
Related URLs:
URLURL TypeDescription ReadCube access
Goddard, William A., III0000-0003-0097-5716
van Duin, Adri0000-0002-3478-4945
Cheng, Mu-Jeng0000-0002-8121-0485
Merinov, Boris0000-0002-2783-4262
Jang, Yun Hee0000-0002-6604-5813
Persson, Petter0000-0001-7600-3230
Additional Information:© 2006 Springer Science+Business Media, Inc. We thank NSF (MED ITR DMR-0427177, NANO CCF-0524490), DOE (DE-FG01-04ER04-20, DE-PS36-03GO93015), and ONR-MURI N00014-02-1-0665, N00014-05-1-0778) for partial support of the personnel working on this project and ARO-DURIP and ONR-DURIP for providing the computational resources.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG01-04ER04-20
Department of Energy (DOE)DE-PS36-03GO93015
Office of Naval Research (ONR)N00014-02-1-0665
Office of Naval Research (ONR)N00014-05-1-0778
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:mixed metal oxide; bismuth molybdate; bismuth oxide; molybdenum oxide; vanadium oxide; hydrocarbon oxidation; ReaxFF; reactive force field
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Issue or Number:1-3
Record Number:CaltechAUTHORS:20110601-142550273
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:23861
Deposited By: Tony Diaz
Deposited On:21 Jun 2011 16:28
Last Modified:09 Nov 2021 16:18

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