Water adsorption on bimetallic PtRu/Pt(111) surface alloys

Abstract

One contribution to a special feature 'Liquid/ Solid interfaces: structure and dynamics from spectroscopy and simulations' . The adsorption of water on bimetallic PtRu/Pt(111) surface alloys has been studied based on periodic density functional theory calculations including dispersion corrections. The Ru atoms of the PtRu surface alloy interact more strongly with water than Pt atoms, as far as both single water molecules and ice-like hexagonal structures are concerned. Within the surface alloy layer, the lateral ligand effect reducing the local reactivity of the surface atoms with increasing Ru content is more dominant than the opposing geometric effect due to the tensile strain. The structural preference for the Ru atoms also prevails at room temperature, as ab initio molecular dynamics simulations show.

Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation

“…Ab initio molecular dynamics (AIMD) simulations were performed to account for thermal fluctuations in ordering of surficial water at Ni (oxy)hydroxides (001). This computational study expands the scope of similar studies on water/transition metal interfaces [29,39,40,41,42,43,44,45] towards water/oxides surfaces.…”

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

“…For HEAs, this is not the case as a result of the vast number of sites, where adsorption energy uncertainties should average out and retain the predicted distribution. We note that co-adsorbate interactions on the surface are not expected to be problematic in this case since the formation of ice-like hexagonal water molecule rings (as is seen on binary alloys 35 and pure Pt(111) 36 ) prevents *OH from binding to neighboring sites. Changes to adsorption energies on the alloy surface due to water interactions are assumed to be the same as on Pt(111).…”

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

“…There is also experimental evidence that adsorbed species can have specific effects on the water structure. 27 The many experimental observations have prompted theoretical investigations on water structure on elemental metals, 17,18,[28][29][30][31][32][33][34][35] oxides, 25,[36][37][38][39][40] bimetallic alloys, 26,41 and stepped transition metal facets. 32,[42][43][44] Recent theoretical work has provided a systematic understanding of of how various surface properties affect surface binding of water.…”