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CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study

Papanikolaou, KG; Darby, MT; Stamatakis, M; (2019) CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study. The Journal of Physical Chemistry C , 123 (14) pp. 9128-9138. 10.1021/acs.jpcc.9b00649. Green open access

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Abstract

Highly dilute binary alloys composed of an active platinum group metal (PGM) and a more inert coinage metal are important in the field of catalysis, as they function as active and selective catalysts. Their catalytic properties depend on the surface “ensemble” of PGM atoms, whose size may be altered under reactive conditions. We use density functional theory and investigate the interaction of CO, a molecule common in numerous industrially important chemistries, with alloys that are composed of a PGM (Pt, Pd, Rh, Ir, and Ni) doped in coinage metal hosts (Cu, Au, and Ag). We study the adsorption of CO on the (211) step and (100) facet and compare our results to those previously obtained on the (111) facet. We determine strong correlations between the adsorption energies of CO across the facets and highlight the corresponding thermochemical scaling relations. Finally, we study the stability of isolated surface dopant atoms with respect to aggregation into clusters and segregation into the bulk, both in the presence and absence of CO. We find that strong CO-dopant interactions significantly influence the morphology of the catalyst surface, suggesting that it may be possible to establish control over the ensemble size of the dopant by tuning PCO.

Type: Article
Title: CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpcc.9b00649
Publisher version: https://doi.org/10.1021/acs.jpcc.9b00649
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10070165
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