Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional-Reference-Cited by-同舟云学术

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

Published:2021-08-11 Issue:33 Volume:125 Page:18187-18196
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Wittreich Gerhard R.¹^ORCID,Gu Geun Ho²,Robinson Daniel J.¹,Katsoulakis Markos A.³,Vlachos Dionisios G.¹^ORCID

Affiliation:

1. Department of Chemical and Biomolecular Engineering, Catalysis Center for Energy Innovation, RAPID Manufacturing Institute, Delaware Energy Institute (DEI), Newark, Delaware 19716, United States

2. Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-335, South Korea

3. Department of Mathematics and Statistics, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States

Funder

Division of Computing and Communication Foundations

Air Force Office of Scientific Research

Office of Energy Efficiency and Renewable Energy

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.1c04754

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