Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional

Wittreich, Gerhard R.; Gu, Geun Ho; Robinson, Daniel J.; Katsoulakis, Markos A.; Vlachos, Dionisios G.

doi:10.1021/acs.jpcc.1c04754

Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional

Journal Article · 11 August 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c04754· OSTI ID:1848638

^[1]; Gu, Geun Ho ^[2]; Robinson, Daniel J. ^[1]; Katsoulakis, Markos A. ^[3]; ^[1]

Department of Chemical and Biomolecular Engineering, Catalysis Center for Energy Innovation, RAPID Manufacturing Institute, Delaware Energy Institute (DEI), Newark, Delaware 19716, United States
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-335, South Korea
Department of Mathematics and Statistics, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States

Not provided.

Research Organization:: American Institute of Chemical Engineers (AIChE), New York, NY (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

DOE Contract Number:: EE0007888

OSTI ID:: 1848638

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 33; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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