Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 41, Issue 4, Pages 2526-2538Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2015.12.026
Keywords
Hydrogen evolution reaction; Hydrogen spillover; Kinetic Monte Carlo simulations; Catalyst design
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Funding
- Swedish Research Links initiative of the Swedish Research Council [348-2012-6196]
- Serbian Ministry of Education, Science and Technological Development [11145014]
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Rational catalyst design presents one of the main paradigms in the contemporary materials science. Although the electronic structure calculations can be used to search for possible candidates, realistic supported catalysts are difficult to address in this way. In this contribution we use conceptual model of the supported hydrogen evolution reaction (HER) catalyst and investigate possible processes using Kinetic Monte Carlo simulations. In specific, we look at the possibility to boost H-2 production by the H spillover to the support and the tailoring of the catalyst deposit. Different scenarios were considered depending on the nature of the HER rate determining step (RDS) on the catalyst surface and the effects of the rates of elementary processes, catalyst dispersion and morphology are analyzed. Metals with low affinity towards hydrogen should be used as catalyst supports, while H spillover can boost H-2 production if Tafel or Heyrovsky reaction is the RDS on the catalyst surface. However, this can be achieved only if the catalyst dispersion is high, while the support has to act as a Hads acceptor and enable fast Hads recombination. General instructions for the choice of the catalystlsupport combination can be used to design new advanced HER catalysts. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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