FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4306406061> ?p ?o ?g. }

• W4306406061 endingPage "155147" @default.
• W4306406061 startingPage "155147" @default.
• W4306406061 abstract "• A new method is proposed to calculate the surface energy under applied potential. • Solvation and applied potential have negligible effect on surface energies and the Wulff shape of the metals considered in this study. • The atom whose charge is most sensitive to applied potential is the most favorable adsorption site and hence, the active site for the electrochemical reaction. • The active sites of a catalyst can be determined by calculating the charge density on the surface atoms under an applied potential, which is computationally less demanding than calculating the adsorption energies of all possible adsorption sites. We use grand canonical density functional theory to predict the surface energies, Wulff shapes, charge distributions and catalytically active sites of different metal surfaces under electrochemical conditions. We propose a method for computing surface energies from grand canonical density functional theory (GC-DFT) calculations of periodic slab models and use it to compute the surface energies of the facets of Pt, Cu, and Ag crystals to predict their Wulff shapes under electrochemical conditions. GC-DFT predicts that, for the pure metals studied, solvation only slightly affects the Wulff shape while applied potentials considerably affect the surface energies and corresponding Wulff shapes. We used Bader charge analysis of GC-DFT computed electron densities to investigate the effect of applied potential on the distribution of electron density over the atoms of the surfaces of Pt, Cu, Ag, and the 75-25 Ag-Pt and Au-Ni alloys. This analysis shows that, under an applied potential, the electron density is unevenly distributed over the surface atoms and that the charges of atoms more exposed to solvent are more sensitive to bias. Our results show that the most sensitive atom to bias can be used to identify the most favorable adsorption site and thus, the active sites of electrochemical reactions." @default.
• W4306406061 created "2022-10-17" @default.
• W4306406061 creator A5030433764 @default.
• W4306406061 creator A5039940210 @default.
• W4306406061 date "2023-02-01" @default.
• W4306406061 modified "2023-10-15" @default.
• W4306406061 title "Effect of applied potential on metal surfaces: Surface energy, Wulff shape and charge distribution" @default.
• W4306406061 cites W1880104416 @default.
• W4306406061 cites W1972525654 @default.
• W4306406061 cites W1975137679 @default.
• W4306406061 cites W1976653245 @default.
• W4306406061 cites W1979513560 @default.
• W4306406061 cites W1982632848 @default.
• W4306406061 cites W1993926972 @default.
• W4306406061 cites W1998157539 @default.
• W4306406061 cites W1999525225 @default.
• W4306406061 cites W2002778971 @default.
• W4306406061 cites W2015197254 @default.
• W4306406061 cites W2015998276 @default.
• W4306406061 cites W2023446978 @default.
• W4306406061 cites W2024297957 @default.
• W4306406061 cites W2032515509 @default.
• W4306406061 cites W2032955217 @default.
• W4306406061 cites W2038754068 @default.
• W4306406061 cites W2038938117 @default.
• W4306406061 cites W2041727267 @default.
• W4306406061 cites W2080780440 @default.
• W4306406061 cites W2117868972 @default.
• W4306406061 cites W2148761032 @default.
• W4306406061 cites W2159795178 @default.
• W4306406061 cites W2313253995 @default.
• W4306406061 cites W2322342266 @default.
• W4306406061 cites W2328063197 @default.
• W4306406061 cites W2333598814 @default.
• W4306406061 cites W2518696367 @default.
• W4306406061 cites W2581493313 @default.
• W4306406061 cites W2739528177 @default.
• W4306406061 cites W2751805421 @default.
• W4306406061 cites W2786858597 @default.
• W4306406061 cites W2790424029 @default.
• W4306406061 cites W2883630045 @default.
• W4306406061 cites W2893452923 @default.
• W4306406061 cites W2903345778 @default.
• W4306406061 cites W2908961493 @default.
• W4306406061 cites W2972868476 @default.
• W4306406061 cites W2981626070 @default.
• W4306406061 cites W3019287016 @default.
• W4306406061 cites W3099188858 @default.
• W4306406061 cites W3101544822 @default.
• W4306406061 cites W3104452568 @default.
• W4306406061 cites W3145192714 @default.
• W4306406061 cites W3164467853 @default.
• W4306406061 cites W3187811456 @default.
• W4306406061 cites W3208931166 @default.
• W4306406061 cites W4285043155 @default.
• W4306406061 cites W4289784883 @default.
• W4306406061 doi "https://doi.org/10.1016/j.apsusc.2022.155147" @default.
• W4306406061 hasPublicationYear "2023" @default.
• W4306406061 type Work @default.
• W4306406061 citedByCount "3" @default.
• W4306406061 countsByYear W43064060612023 @default.
• W4306406061 crossrefType "journal-article" @default.
• W4306406061 hasAuthorship W4306406061A5030433764 @default.
• W4306406061 hasAuthorship W4306406061A5039940210 @default.
• W4306406061 hasConcept C110121322 @default.
• W4306406061 hasConcept C121332964 @default.
• W4306406061 hasConcept C134306372 @default.
• W4306406061 hasConcept C150708132 @default.
• W4306406061 hasConcept C159467904 @default.
• W4306406061 hasConcept C159985019 @default.
• W4306406061 hasConcept C185592680 @default.
• W4306406061 hasConcept C186370098 @default.
• W4306406061 hasConcept C188082385 @default.
• W4306406061 hasConcept C191897082 @default.
• W4306406061 hasConcept C192562407 @default.
• W4306406061 hasConcept C195839 @default.
• W4306406061 hasConcept C2524010 @default.
• W4306406061 hasConcept C26873012 @default.
• W4306406061 hasConcept C2776799497 @default.
• W4306406061 hasConcept C33923547 @default.
• W4306406061 hasConcept C544153396 @default.
• W4306406061 hasConcept C62520636 @default.
• W4306406061 hasConceptScore W4306406061C110121322 @default.
• W4306406061 hasConceptScore W4306406061C121332964 @default.
• W4306406061 hasConceptScore W4306406061C134306372 @default.
• W4306406061 hasConceptScore W4306406061C150708132 @default.
• W4306406061 hasConceptScore W4306406061C159467904 @default.
• W4306406061 hasConceptScore W4306406061C159985019 @default.
• W4306406061 hasConceptScore W4306406061C185592680 @default.
• W4306406061 hasConceptScore W4306406061C186370098 @default.
• W4306406061 hasConceptScore W4306406061C188082385 @default.
• W4306406061 hasConceptScore W4306406061C191897082 @default.
• W4306406061 hasConceptScore W4306406061C192562407 @default.
• W4306406061 hasConceptScore W4306406061C195839 @default.
• W4306406061 hasConceptScore W4306406061C2524010 @default.
• W4306406061 hasConceptScore W4306406061C26873012 @default.
• W4306406061 hasConceptScore W4306406061C2776799497 @default.
• W4306406061 hasConceptScore W4306406061C33923547 @default.

• next