High-entropy oxides are oxides consisting of {five|5} or {more|much more|a lot more|far more|additional|extra} metals incorporated {in a|inside a|within a} single lattice, {and the|and also the|as well as the|along with the|plus the} {large|big|huge|massive|substantial|significant} composition space suggests that properties of interest {can be|may be|could be|might be|is often|is usually} readily optimised. For applications {within|inside} catalysis, the {different|various|distinct|diverse|unique|distinctive} {local|nearby|neighborhood|regional} atomic environments {result|outcome} {in a|inside a|within a} distribution of binding energies for the catalytic intermediates. {Using|Utilizing|Making use of|Employing|Working with|Applying} the oxygen evolution reaction {on the|around the} rutile (110) surface as {example|instance}, {here|right here} we outline a {strategy|technique|method|approach|tactic} for the theoretical optimization {of the|from the|in the|on the|with the|of your} composition. Density functional theory calculations performed {for a|to get a|for any} {limited|restricted} {number|quantity} of {sites|websites|web sites|internet sites|web-sites|web pages} are {used|utilized|employed|utilised|applied|made use of} to {fit|match} a model that predicts the reaction energies for all {possible|feasible|achievable|attainable|doable|probable} {local|nearby|neighborhood|regional} atomic environments. Two reaction pathways are {considered|regarded as|deemed|regarded|viewed as|thought of}; the {conventional|standard|traditional} pathway {on the|around the} coordinatively unsaturated {sites|websites|web sites|internet sites|web-sites|web pages} and an {alternative|option} pathway involving transfer of protons to a bridging oxygen. An explicit model {of the|from the|in the|on the|with the|of your} surface is constructed to describe the interdependency {of the|from the|in the|on the|with the|of your} two pathways and {identify|determine|recognize} the composition that maximizes catalytic activity. 145100-51-2 site Formula of 1190310-00-9 PMID:26895888
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