Change search
ReferencesLink to record
Permanent link

Direct link
General principles for designing supported catalysts for hydrogen evolution reaction based on conceptual Kinetic Monte Carlo modeling
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univiversity, 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. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

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
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-183673DOI: 10.1016/j.ijhydene.2015.12.026ISI: 000370306300041ScopusID: 2-s2.0-84957849280OAI: oai:DiVA.org:kth-183673DiVA: diva2:913136
Funder
Swedish Research Council, 348-2012-6196
Note

QC 20160319

Available from: 2016-03-19 Created: 2016-03-18 Last updated: 2016-03-19Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Materials Science and Engineering
In the same journal
International journal of hydrogen energy
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 5 hits
ReferencesLink to record
Permanent link

Direct link