Marcus Nygaard

Modelling adsorbate coverage on complex alloy surfaces In order to extend catalysis theory to complex alloys and multiple adsorbates, we have to face that the number of possible surface site-adsorbate combinations gets too large to calculate. We, instead, define rules for adsorption-adsorbate interactions, specifically; blocking rules in terms of disallowed local adsorbate-adsorbate configurations. We then conduct simple simulations to investigate how different rules entails certain outcomes.

Martin L. S. Nielsen Center for High Entropy Alloy Catalysis (CHEAC), Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark These authors contributed equally to this work. Search for more papers by this author