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General principles for designing supported catalysts for hydrogen evolution reaction based on conceptual Kinetic Monte Carlo modeling
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Multiscale Mat Modelling Grp, Brinellvagen 23, S-10044 Stockholm, Sweden..
2016 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 41, no 4, 2526-2538 p.Article in journal (Refereed) PublishedText
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 41, no 4, 2526-2538 p.
Keyword [en]
Hydrogen evolution reaction, Hydrogen spillover, Kinetic Monte Carlo simulations, Catalyst design
National Category
Physical Chemistry
URN: urn:nbn:se:uu:diva-281985DOI: 10.1016/j.ijhydene.2015.12.026ISI: 000370306300041OAI: oai:DiVA.org:uu-281985DiVA: diva2:916195
Swedish Research Council, 348-2012-6196
Available from: 2016-04-01 Created: 2016-04-01 Last updated: 2016-04-01Bibliographically approved

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Leetmaa, MikaelSkorodumova, Natalia V.
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