Catalysts by Design: The Power of Theory

Hammes-Schiffer, Sharon

doi:10.1021/acs.accounts.6b00555

Title: Catalysts by Design: The Power of Theory

Journal Article · 20 March 2017 · Accounts of Chemical Research

DOI: https://doi.org/10.1021/acs.accounts.6b00555 · OSTI ID:1388881

^[1]

Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Chemistry

Theoretical design of effective catalysts, in conjunction with the identification of guiding design principles and strategies, is a Holy Grail in Chemistry. Although further progress will benefit from additional computational advances, theoretical studies have already enhanced the design of molecular electrocatalysts, photocatalysts, and enzymes. This paper comments on tools, design principles, and remaining challenges.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Institutes of Health (NIH); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1388881

Alternate ID(s):: OSTI ID: 1358478

Journal Information:: Accounts of Chemical Research, Journal Name: Accounts of Chemical Research Journal Issue: 3 Vol. 50; ISSN 0001-4842

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (9)

Perspectives on the design of nanoparticle systems for catalysis Friend, Cynthia M.; Xu, Fang Faraday Discussions, Vol. 208 https://doi.org/10.1039/c8fd00124c	journal	January 2018
Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction Bani-Yaseen, Abdulilah Dawoud; Elbashier, Elkhansa Manara - Qatar Research Repository https://doi.org/10.57945/manara.21598161	text	January 2022
Intermetallic species in the Negishi coupling and their involvement in inhibition pathways Polynski, Mikhail V.; Pidko, Evgeny A. Catalysis Science & Technology, Vol. 9, Issue 17 https://doi.org/10.1039/c9cy00752k	journal	January 2019
Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles Ortuño, Manuel A.; López, Núria Catalysis Science & Technology, Vol. 9, Issue 19 https://doi.org/10.1039/c9cy01351b	journal	January 2019
Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations Shiekh, Bilal Ahmad ACS Omega, Vol. 4, Issue 13 https://doi.org/10.1021/acsomega.9b01563	journal	September 2019
Global Artificial Photosynthesis and Renewable Energy Storage and Policy for the Sustainocene Faunce, Thomas Advanced Sustainable Systems, Vol. 2, Issue 8-9 https://doi.org/10.1002/adsu.201800035	journal	July 2018
Virtual screening in the design of ionic liquids as environmentally safe bactericides Wyrzykowska, Ewelina; Rybińska-Fryca, Anna; Sosnowska, Anita Green Chemistry, Vol. 21, Issue 8 https://doi.org/10.1039/c8gc03400a	journal	January 2019
Energetic Effects of a Closed System Approach Including Explicit Proton and Electron Acceptors as Demonstrated by a Mononuclear Ruthenium Water Oxidation Catalyst de Ruiter, Jessica M.; de Groot, Huub J. M.; Buda, Francesco ChemCatChem, Vol. 10, Issue 20 https://doi.org/10.1002/cctc.201801093	journal	August 2018
Second Coordination Sphere Effects in an Evolved Ru Complex Based on Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis Vereshchuk, Nataliia; Matheu, Roc; Benet-Buchholz, Jordi Journal of the American Chemical Society, Vol. 142, Issue 11 https://doi.org/10.1021/jacs.9b11935	journal	February 2020

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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energy storage (including batteries and capacitors)
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Title: Catalysts by Design: The Power of Theory

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