Molybdenum carbide nanocatalysts at work in the in situ environment: a density functional tight-binding and quantum mechanical/molecular mechanical study

Journal of the American Chemical Society
Xingchen Liu, Dennis R Salahub

Abstract

Heterogeneous reactions catalyzed by transition-metal-containing nanoparticles represent a crucial type of reaction in chemical industry. Because of the existing gap in understanding heterogeneous catalysis between a cluster of a few atoms and a bulk model of periodic slabs, reactions catalyzed by transition-metal-containing nanoparticles are still not well understood. Herein, we provide a multiscale modeling approach to study the benzene hydrogenation reactions on molybdenum carbide nanoparticles (MCNPs) in the process of in situ heavy oil upgrading. By coupling the quantum mechanical (QM) density functional tight-binding (DFTB) method with a molecular mechanical (MM) force field, a QM/MM model was built to describe the reactants, the nanoparticles and the surroundings. Umbrella sampling (US) was used to calculate the free energy profiles of the benzene hydrogenation reactions in a model aromatic solvent in the in situ heavy oil upgrading conditions. By comparing with the traditional method in computational heterogeneous catalysis, the results reveal new features of the metallic MCNPs. Rather than being rigid, they are very flexible under working condition due to the entropic contributions of the MCNPs and the solvent, which g...Continue Reading

References

Sep 1, 1992·Biophysical Journal·W J Bruno, W Bialek
Mar 10, 1989·Science·Y ChaJ P Klinman
Jun 1, 2001·Physical Review Letters·S C BadescuT Ala-Nissila
Apr 2, 2003·Biophysical Journal·Toby W AllenShin-Ho Chung
Mar 21, 2006·Biochimica Et Biophysica Acta·Judith P Klinman
Jul 21, 2006·The Journal of Physical Chemistry. B·Mark SaeysG B Marin
Aug 2, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Matthias ArenzUeli Heiz
Jun 15, 2007·The Journal of Physical Chemistry. a·B AradiTh Frauenheim
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
May 16, 2009·Journal of Computational Chemistry·B R BrooksM Karplus
Jun 12, 2013·Annual Review of Biochemistry·Judith P Klinman, Amnon Kohen
Jun 22, 2013·Physical Chemistry Chemical Physics : PCCP·José Roberto dos Santos PolitiFrancesc Illas
Jun 13, 2014·The Journal of Physical Chemistry Letters·Eliza M McIntoshWilliam Allison
Sep 10, 2013·Journal of Chemical Theory and Computation·Mohammad WahiduzzamanThomas Heine
Sep 1, 2005·Journal of Chemical Theory and Computation·Lyuben ZhechkovHelio A Duarte

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Citations

Jul 7, 2015·Physical Chemistry Chemical Physics : PCCP·Peng ZhaoHaijun Jiao
Sep 12, 2018·Chemical Society Reviews·Lukáš GrajciarPetr Nachtigall
Sep 12, 2019·Journal of Molecular Modeling·Ricardo R Oliveira, Alexandre B Rocha
Jan 31, 2018·The Journal of Physical Chemistry Letters·Lujie CaoZhouguang Lu
May 24, 2019·Journal of Chemical Theory and Computation·Tingyu LeiXiao-Dong Wen

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