Michel Dupuis

Laboratory Fellow; Associate Director of the Physical Science Division

  • United States

  • 32080 Citations
  • 59 h-Index
1976 …2020

Research output per year

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Research Output

2020

Carbon nitride embedded with transition metals for selective electrocatalytic CO2 reduction

Ding, C., Feng, C., Mei, Y., Liu, F., Wang, H., Dupuis, M. & Li, C., Jul 5 2020, In : Applied Catalysis B: Environmental. 268, 118391.

Research output: Contribution to journalArticle

Efficient hydrogen peroxide synthesis by metal-free polyterthiophene: Via photoelectrocatalytic dioxygen reduction

Fan, W., Zhang, B., Wang, X., Ma, W., Li, D., Wang, Z., Dupuis, M., Shi, J., Liao, S. & Li, C., Jan 2020, In : Energy and Environmental Science. 13, 1, p. 238-245 8 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study

Horvatits, C., Li, D., Dupuis, M., Kyriakidou, E. A. & Walker, E. A., Apr 2 2020, In : Journal of Physical Chemistry C. 124, 13, p. 7295-7306 12 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Oxygen vacancy engineering with flame heating approach towards enhanced photoelectrochemical water oxidation on WO3 photoanode

Shao, C., Malik, A. S., Han, J., Li, D., Dupuis, M., Zong, X. & Li, C., Nov 2020, In : Nano Energy. 77, 105190.

Research output: Contribution to journalArticle

Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts

Ding, Q., Liu, Y., Chen, T., Wang, X., Feng, Z., Wang, X., Dupuis, M. & Li, C., Apr 14 2020, In : Journal of Materials Chemistry A. 8, 14, p. 6812-6821 10 p.

Research output: Contribution to journalArticle

Water Oxidation on TiO2: A Comparative DFT Study of 1e-, 2e-, and 4e- Processes on Rutile, Anatase, and Brookite

Malik, A. S., Liu, T., Dupuis, M., Li, R. & Li, C., Apr 16 2020, In : Journal of Physical Chemistry C. 124, 15, p. 8094-8100 7 p.

Research output: Contribution to journalArticle

2019

Charge carrier transport dynamics in W/Mo-doped BiVO 4: first principles-based mesoscale characterization

Pasumarthi, V., Liu, T., Dupuis, M. & Li, C., Jan 1 2019, In : Journal of Materials Chemistry A. 7, 7, p. 3054-3065 12 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Interfacial Charge Modulation: An Efficient Strategy for Boosting Spatial Charge Separation on Semiconductor Photocatalysts

Tao, X., Gao, Y., Wang, S., Wang, X., Liu, Y., Zhao, Y., Fan, F., Dupuis, M., Li, R. & Li, C., Apr 4 2019, In : Advanced Energy Materials. 9, 13, 1803951.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Maximal orbital analysis of molecular wavefunctions

Dupuis, M. & Nallapu, M., Jan 5 2019, In : Journal of Computational Chemistry. 40, 1, p. 39-50 12 p.

Research output: Contribution to journalArticle

Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis

Liu, T., Zhao, Q., Li, C., Lyu, Y. & Dupuis, M., Aug 22 2019, In : Journal of Physical Chemistry C. 123, 33, p. 20142-20151 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2018

Bimodal hole transport in bulk BiVO4 from computation

Liu, T., Pasumarthi, V., Laporte, C., Feng, Z., Li, Q., Yang, J., Li, C. & Dupuis, M., Jan 1 2018, In : Journal of Materials Chemistry A. 6, 8, p. 3714-3723 10 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a Case Study

Liu, T., Feng, Z., Li, Q., Yang, J., Li, C. & Dupuis, M., Nov 13 2018, In : Chemistry of Materials. 30, 21, p. 7714-7726 13 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter

Liu, Y., Zhang, H., Behara, P. K., Wang, X., Zhu, D., Ding, S., Ganesh, S. P., Dupuis, M., Wu, G. & Swihart, M. T., Dec 12 2018, In : ACS Applied Materials and Interfaces. 10, 49, p. 42417-42426 10 p.

Research output: Contribution to journalArticle

Water oxidation on a mononuclear manganese heterogeneous catalyst

Guan, J., Duan, Z., Zhang, F., Kelly, S. D., Si, R., Dupuis, M., Huang, Q., Chen, J. Q., Tang, C. & Li, C., Nov 1 2018, In : Nature Catalysis. 1, 11, p. 870-877 8 p.

Research output: Contribution to journalArticle

67 Citations (Scopus)
2017

Amorphous Cobalt Oxide Nanoparticles as Active Water-Oxidation Catalysts

Chen, Z., Duan, Z., Wang, Z., Liu, X., Gu, L., Zhang, F., Dupuis, M. & Li, C., Oct 10 2017, In : ChemCatChem. 9, 19, p. 3641-3645 5 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Water Oxidation on Oxygen-Deficient Barium Titanate: A First-Principles Study

Tymińska, N., Wu, G. & Dupuis, M., Apr 20 2017, In : Journal of Physical Chemistry C. 121, 15, p. 8378-8389 12 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
2016

Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate

Liu, T., Dupuis, M. & Li, C., Apr 7 2016, In : Journal of Physical Chemistry C. 120, 13, p. 6930-6937 8 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase

Cornish, A. J., Ginovska, B., Thelen, A., Da Silva, J. C. S., Soares, T. A., Raugei, S., Dupuis, M., Shaw, W. J. & Hegg, E. L., Jun 7 2016, In : Biochemistry. 55, 22, p. 3165-3173 9 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
2015
23 Citations (Scopus)

The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory

Liu, T., Zhou, X., Dupuis, M. & Li, C., Aug 6 2015, In : Physical Chemistry Chemical Physics. 17, 36, p. 23503-23510 8 p.

Research output: Contribution to journalArticle

60 Citations (Scopus)

Toward molecular catalysts by computer

Raugei, S., Dubois, D. L., Rousseau, R., Chen, S., Ho, M. H., Bullock, R. M. & Dupuis, M., Feb 17 2015, In : Accounts of chemical research. 48, 2, p. 248-255 8 p.

Research output: Contribution to journalReview article

44 Citations (Scopus)

Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts

Ho, M. H., O'Hagan, M., Dupuis, M., Dubois, D. L., Bullock, R. M., Shaw, W. J. & Raugei, S., Jun 28 2015, In : Dalton Transactions. 44, 24, p. 10969-10979 11 p.

Research output: Contribution to journalArticle

22 Citations (Scopus)
2014
53 Citations (Scopus)

Mechanistic insights into hydride transfer for catalytic hydrogenation of CO2 with cobalt complexes

Kumar, N., Camaioni, D. M., Dupuis, M., Raugei, S. & Appel, A. M., Aug 21 2014, In : Dalton Transactions. 43, 31, p. 11803-11806 4 p.

Research output: Contribution to journalArticle

36 Citations (Scopus)

Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

Ginovska-Pangovska, B., Ho, M. H., Linehan, J. C., Cheng, Y., Dupuis, M., Raugei, S. & Shaw, W. J., Jan 1 2014, In : Biochimica et Biophysica Acta - Bioenergetics. 1837, 1, p. 131-138 8 p.

Research output: Contribution to journalArticle

48 Citations (Scopus)

Ultrafast estimation of electronic couplings for electron transfer between pi;-conjugated organic molecules

Gajdos, F., Valner, S., Hoffmann, F., Spencer, J., Breuer, M., Kubas, A., Dupuis, M. & Blumberger, J., Oct 14 2014, In : Journal of Chemical Theory and Computation. 10, 10, p. 4653-4660 8 p.

Research output: Contribution to journalArticle

45 Citations (Scopus)
2013

Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane

Devanathan, R., Idupulapati, N., Baer, M. D., Mundy, C. J. & Dupuis, M., Dec 27 2013, In : Journal of Physical Chemistry B. 117, 51, p. 16522-16529 8 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Bio-inspired molecular catalysts for hydrogen oxidation and hydrogen production

Ho, M. H., Chen, S., Rousseau, R., Dupuis, M., Bullock, R. M. & Raugei, S., Jun 3 2013, Applications of Molecular Modeling to Challenges in Clean Energy. American Chemical Society, p. 89-111 23 p. (ACS Symposium Series; vol. 1133).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Citations (Scopus)
6 Citations (Scopus)

Frontiers, opportunities, and challenges in biochemical and chemical catalysis of CO2 fixation

Appel, A. M., Bercaw, J. E., Bocarsly, A. B., Dobbek, H., Dubois, D. L., Dupuis, M., Ferry, J. G., Fujita, E., Hille, R., Kenis, P. J. A., Kerfeld, C. A., Morris, R. H., Peden, C. H. F., Portis, A. R., Ragsdale, S. W., Rauchfuss, T. B., Reek, J. N. H., Seefeldt, L. C., Thauer, R. K. & Waldrop, G. L., Aug 14 2013, In : Chemical reviews. 113, 8, p. 6621-6658 38 p.

Research output: Contribution to journalReview article

976 Citations (Scopus)

On the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)

Gajdos, F., Oberhofer, H., Dupuis, M. & Blumberger, J., Mar 21 2013, In : Journal of Physical Chemistry Letters. 4, 6, p. 1012-1017 6 p.

Research output: Contribution to journalArticle

50 Citations (Scopus)
2012

A comparative ab initio study of the primary hydration and proton dissociation of various imide and sulfonic acid ionomers

Clark, J. K., Paddison, S. J., Eikerling, M., Dupuis, M. & Zawodzinski, T. A., Feb 23 2012, In : Journal of Physical Chemistry A. 116, 7, p. 1801-1813 13 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)
33 Citations (Scopus)
5 Citations (Scopus)

The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes

Raugei, S., Chen, S., Ho, M. H., Ginovska-Pangovska, B., Rousseau, R. J., Dupuis, M., Dubois, D. L. & Bullock, R. M., May 21 2012, In : Chemistry - A European Journal. 18, 21, p. 6493-6506 14 p.

Research output: Contribution to journalArticle

84 Citations (Scopus)
2011

About the barriers to reaction of CCl4 with HFeOH and FeCl 2

Ginovska-Pangovska, B., Camaioni, D. M. & Dupuis, M., Aug 11 2011, In : Journal of Physical Chemistry A. 115, 31, p. 8713-8720 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Atomistic simulations of perfluoro phosphonic and phosphinic acid membranes and comparisons to Nafion

Idupulapati, N., Devanathan, R. & Dupuis, M., Mar 31 2011, In : Journal of Physical Chemistry B. 115, 12, p. 2959-2969 11 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
32 Citations (Scopus)
57 Citations (Scopus)

Density functional theory modeling of metal oxide catalysts

Deskins, N. A., Chen, J., Rousseau, R., Du, Y., Lyubinetsky, I., Zehr, R. & Dupuis, M., Dec 1 2011, In : ACS National Meeting Book of Abstracts.

Research output: Contribution to journalConference article

Distribution of Ti3+ surface sites in reduced TiO2

Deskins, N. A., Rousseau, R. & Dupuis, M., Apr 21 2011, In : Journal of Physical Chemistry C. 115, 15, p. 7562-7572 11 p.

Research output: Contribution to journalArticle

162 Citations (Scopus)

Generation of organic radicals during photocatalytic reactions on TiO 2

Henderson, M. A., Deskins, N. A., Zehr, R. T. & Dupuis, M., Apr 1 2011, In : Journal of Catalysis. 279, 1, p. 205-212 8 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Modeling the nanophase structural dynamics of phenylated sulfonated poly ether ether ketone ketone (Ph-SPEEKK) membranes as a function of hydration

Lins, R. D., Devanathan, R. & Dupuis, M., Mar 3 2011, In : Journal of Physical Chemistry B. 115, 8, p. 1817-1824 8 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Molecular structure and transport dynamics in perfluoro sulfonyl imide membranes

Idupulapati, N., Devanathan, R. & Dupuis, M., Jun 6 2011, In : Journal of Physics Condensed Matter. 23, 23, 234106.

Research output: Contribution to journalArticle

7 Citations (Scopus)
2010

Ab initio study of hydration and proton dissociation in ionomer membranes

Idupulapati, N., Devanathan, R. & Dupuis, M., Jul 1 2010, In : Journal of Physical Chemistry A. 114, 25, p. 6904-6912 9 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Adsorption states and mobility of trimethylacetic acid molecules on reduced TiO2(110) surface

Lyubinetsky, I., Deskins, N. A., Du, Y., Vestergaard, E. K., Kim, D. J. & Dupuis, M., Jun 21 2010, In : Physical Chemistry Chemical Physics. 12, 23, p. 5986-5992 7 p.

Research output: Contribution to journalArticle

22 Citations (Scopus)