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Title: Computational optimization of electric fields for better catalysis design

Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the discovery of new catalytic materials. Here in this paper, we illustrate how electric fields have been used to computationally optimize biocatalytic performance of a synthetic enzyme, and how they could be used as a unifying descriptor for catalytic design across a range of homogeneous and heterogeneous catalysts. Although focusing on electrostatic environmental effects may open new routes toward the rational optimization of efficient catalysts, much more predictive capacity is required of theoretical methods to have a transformative impact in their computational design — and thus experimental relevance — when using electric field alignments in the reactive centres of complex catalytic systems.
Authors:
 [1] ;  [1] ; ORCiD logo [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Pitzer Center for Theoretical Chemistry, Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division, Dept. of Chemistry, Chemical and Biomolecular Engineering, Bioengineering; Pitzer Center for Theoretical Chemistry, Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Nature Catalysis
Additional Journal Information:
Journal Volume: 1; Journal Issue: 9; Journal ID: ISSN 2520-1158
Publisher:
Springer Nature
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING
OSTI Identifier:
1487215

Welborn, Valerie Vaissier, Ruiz Pestana, Luis, and Head-Gordon, Teresa. Computational optimization of electric fields for better catalysis design. United States: N. p., Web. doi:10.1038/s41929-018-0109-2.
Welborn, Valerie Vaissier, Ruiz Pestana, Luis, & Head-Gordon, Teresa. Computational optimization of electric fields for better catalysis design. United States. doi:10.1038/s41929-018-0109-2.
Welborn, Valerie Vaissier, Ruiz Pestana, Luis, and Head-Gordon, Teresa. 2018. "Computational optimization of electric fields for better catalysis design". United States. doi:10.1038/s41929-018-0109-2.
@article{osti_1487215,
title = {Computational optimization of electric fields for better catalysis design},
author = {Welborn, Valerie Vaissier and Ruiz Pestana, Luis and Head-Gordon, Teresa},
abstractNote = {Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the discovery of new catalytic materials. Here in this paper, we illustrate how electric fields have been used to computationally optimize biocatalytic performance of a synthetic enzyme, and how they could be used as a unifying descriptor for catalytic design across a range of homogeneous and heterogeneous catalysts. Although focusing on electrostatic environmental effects may open new routes toward the rational optimization of efficient catalysts, much more predictive capacity is required of theoretical methods to have a transformative impact in their computational design — and thus experimental relevance — when using electric field alignments in the reactive centres of complex catalytic systems.},
doi = {10.1038/s41929-018-0109-2},
journal = {Nature Catalysis},
number = 9,
volume = 1,
place = {United States},
year = {2018},
month = {9}
}

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Homogeneous and Heterogeneous Catalysis: Bridging the Gap through Surface Organometallic Chemistry
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