FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3025480265> ?p ?o ?g. }

• W3025480265 endingPage "4578" @default.
• W3025480265 startingPage "4565" @default.
• W3025480265 abstract "Understanding the structure of the water/metal interfaces plays an important role in many areas ranging from surface chemistry to environmental processes. The size, required phase-space sampling, and the slow diffusion of molecules at the water/metal interfaces motivate the development of accurate force fields. We develop and parametrize GAL19, a novel force field, to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water–metal interaction is described as a sum of pairwise terms. The interaction energy has three contributions: (i) physisorption is described via a Tang and Toennies potential, (ii) chemisorption and surface corrugation rely on an attractive Gaussian term, and (iii) the angular dependence is explicitly included as a truncated Fourier series. Thirteen parameters are used for each metal surface and were fitted on 250 water adsorption energies computed at the PBE+dDsC level. The performance of GAL19 was evaluated on a set of more than 600 DFT adsorption energies for each surface, leading to an average root-mean-square deviation of only 1 kcal/mol, correctly reproducing the adsorption trends: strong on Pt and Pd but weaker on Ag, Au, and Cu. This force field was then used to simulate the water/metal interface for all ten surfaces for 1 ns. Structural analyses reveal similar tendencies for all surfaces: a first, dense water layer that is mostly adsorbed on the metal top sites and a second layer up to around 6 Å, which is less structured. On Pt and Pd, the first layer is strongly organized with water lying flat on the surface. The pairwise additive functional form allows one to simulate the water adsorption on alloys, which is demonstrated at the example of Ag/Cu and Au/Pt alloys. The water/Ag–Cu interface is predicted to be disordered with water mostly adsorbed on Cu which should exacerbate the Ag reactivity. On the contrary, incorporating Pt into Au materials leads to a structuring of the water interface. Our promising results make GAL19 an ideal candidate to get representative sampling of complex metal/water interfaces as a first step toward accurate estimation of free energies of reactions in solution at the metal interface." @default.
• W3025480265 created "2020-05-21" @default.
• W3025480265 creator A5000552424 @default.
• W3025480265 creator A5001680084 @default.
• W3025480265 creator A5043194301 @default.
• W3025480265 creator A5084953588 @default.
• W3025480265 date "2020-05-15" @default.
• W3025480265 modified "2023-10-09" @default.
• W3025480265 title "Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces" @default.
• W3025480265 cites W1787802707 @default.
• W3025480265 cites W1810694562 @default.
• W3025480265 cites W1964596224 @default.
• W3025480265 cites W1970127494 @default.
• W3025480265 cites W1970149124 @default.
• W3025480265 cites W1976499671 @default.
• W3025480265 cites W1976875146 @default.
• W3025480265 cites W1979544533 @default.
• W3025480265 cites W1981368803 @default.
• W3025480265 cites W1982786981 @default.
• W3025480265 cites W1988024659 @default.
• W3025480265 cites W1993397673 @default.
• W3025480265 cites W1993715442 @default.
• W3025480265 cites W1994251021 @default.
• W3025480265 cites W1995739317 @default.
• W3025480265 cites W1996210588 @default.
• W3025480265 cites W2005234587 @default.
• W3025480265 cites W2005944647 @default.
• W3025480265 cites W2009816387 @default.
• W3025480265 cites W2014674060 @default.
• W3025480265 cites W2015571075 @default.
• W3025480265 cites W2017196167 @default.
• W3025480265 cites W2017658459 @default.
• W3025480265 cites W2019481672 @default.
• W3025480265 cites W2021558772 @default.
• W3025480265 cites W2023616054 @default.
• W3025480265 cites W2026088298 @default.
• W3025480265 cites W2028001527 @default.
• W3025480265 cites W2031111442 @default.
• W3025480265 cites W2031975877 @default.
• W3025480265 cites W2032227010 @default.
• W3025480265 cites W2035687084 @default.
• W3025480265 cites W2035984142 @default.
• W3025480265 cites W2036113194 @default.
• W3025480265 cites W2038708096 @default.
• W3025480265 cites W2040162984 @default.
• W3025480265 cites W2041638382 @default.
• W3025480265 cites W2041826453 @default.
• W3025480265 cites W2045103600 @default.
• W3025480265 cites W2045587339 @default.
• W3025480265 cites W2047708749 @default.
• W3025480265 cites W2048675518 @default.
• W3025480265 cites W2049079467 @default.
• W3025480265 cites W2053110201 @default.
• W3025480265 cites W2054121315 @default.
• W3025480265 cites W2057756174 @default.
• W3025480265 cites W2058669530 @default.
• W3025480265 cites W2062636449 @default.
• W3025480265 cites W2066094187 @default.
• W3025480265 cites W2069080629 @default.
• W3025480265 cites W2080108222 @default.
• W3025480265 cites W2080353445 @default.
• W3025480265 cites W2081463986 @default.
• W3025480265 cites W2083222334 @default.
• W3025480265 cites W2091973828 @default.
• W3025480265 cites W2092102399 @default.
• W3025480265 cites W2099347900 @default.
• W3025480265 cites W2102182691 @default.
• W3025480265 cites W2103714713 @default.
• W3025480265 cites W2120318938 @default.
• W3025480265 cites W2123560112 @default.
• W3025480265 cites W2136339388 @default.
• W3025480265 cites W2141704677 @default.
• W3025480265 cites W2144062946 @default.
• W3025480265 cites W2144503549 @default.
• W3025480265 cites W2155155530 @default.
• W3025480265 cites W2159544518 @default.
• W3025480265 cites W2169927586 @default.
• W3025480265 cites W2276671738 @default.
• W3025480265 cites W2286101982 @default.
• W3025480265 cites W2297402265 @default.
• W3025480265 cites W2313438147 @default.
• W3025480265 cites W2316524229 @default.
• W3025480265 cites W2318709803 @default.
• W3025480265 cites W2325400897 @default.
• W3025480265 cites W2333598814 @default.
• W3025480265 cites W2342332456 @default.
• W3025480265 cites W2383497220 @default.
• W3025480265 cites W2479443192 @default.
• W3025480265 cites W2510867035 @default.
• W3025480265 cites W2517061603 @default.
• W3025480265 cites W2544271580 @default.
• W3025480265 cites W2544280476 @default.
• W3025480265 cites W2573377826 @default.
• W3025480265 cites W2622528380 @default.
• W3025480265 cites W2732430797 @default.
• W3025480265 cites W2732860289 @default.
• W3025480265 cites W2751210556 @default.
• W3025480265 cites W2751218753 @default.

• next