Understanding the effect of mechanical strains on the catalytic activity of transition metals

Martínez-Alonso, Carmen; Guevara-Vela, José Manuel; LLorca, Javier

doi:10.1039/d1cp05436h

Understanding the effect of mechanical strains on the catalytic activity of transition metals

Journal Article · 01 January 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d1cp05436h· OSTI ID:1982195

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IMDEA Materials Institute, C/Eric Kandel 2, 28906 - Getafe, Madrid, Spain; Department of Inorganic Chemistry, Complutense University of Madrid, 28040 Madrid, Spain
Department of Materials Science, Polytechnic University of Madrid, E. T. S. de Ingenieros de Caminos, 28040 Madrid, Spain
IMDEA Materials Institute, C/Eric Kandel 2, 28906 - Getafe, Madrid, Spain; Department of Materials Science, Polytechnic University of Madrid, E. T. S. de Ingenieros de Caminos, 28040 Madrid, Spain

The effect of mechanical strains on the volcano plot for the HER and for the ORR was determined from first principles calculations for thirteen transition metals. The lines stand for the variation in the catalytic activity of each metal as a function of the applied elastic strain.

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials (CNM)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1982195

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 24, Issue 8; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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