DOI: 10.1126/science.aab3501. Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

10.1126/science.aab3501

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

Abstract

Accounting for surface coordination The exploration of heterogeneous catalysts using first-principles calculations can be daunting because the large number of atoms and possible surface geometries. Calle-Vallejo et al. describe a simpler metric for assessing optimal reactivity: a weighted average of surface coordination that includes second-nearest neighbors (see the Perspective by Stephens et al. ). The calculations identified three approaches for introducing cavity sites into the platinum(111) surface to improve its performance for the oxygen reduction reaction used in fuel cells. Science , this issue p. 185 , see also p. 164

Bibliography

Calle-Vallejo, F., Tymoczko, J., Colic, V., Vu, Q. H., Pohl, M. D., Morgenstern, K., Loffreda, D., Sautet, P., Schuhmann, W., & Bandarenka, A. S. (2015). Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors. Science, 350(6257), 185â189.

Authors 10

Federico Calle-Vallejo (first)
Jakub Tymoczko (additional)
Viktor Colic (additional)
Quang Huy Vu (additional)
Marcus D. Pohl (additional)
Karina Morgenstern (additional)
David Loffreda (additional)
Philippe Sautet (additional)
Wolfgang Schuhmann (additional)
Aliaksandr S. Bandarenka (additional)

References 38 Referenced 818

Dates

Type	When
Created	9 years, 10 months ago (Oct. 8, 2015, 2:29 p.m.)
Deposited	1 year, 7 months ago (Jan. 15, 2024, 11:53 a.m.)
Indexed	20 hours, 35 minutes ago (Aug. 21, 2025, 2:22 p.m.)
Issued	9 years, 10 months ago (Oct. 9, 2015)
Published	9 years, 10 months ago (Oct. 9, 2015)
Published Print	9 years, 10 months ago (Oct. 9, 2015)

Funders 0

None

BibTeX

@article{Calle_Vallejo_2015, title={Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors}, volume={350}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.aab3501}, DOI={10.1126/science.aab3501}, number={6257}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Calle-Vallejo, Federico and Tymoczko, Jakub and Colic, Viktor and Vu, Quang Huy and Pohl, Marcus D. and Morgenstern, Karina and Loffreda, David and Sautet, Philippe and Schuhmann, Wolfgang and Bandarenka, Aliaksandr S.}, year={2015}, month=oct, pages={185–189} }

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