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Effects of surface wettability on (001)-WO and (100)-WSe: A spin-polarized DFT-MD study


Creazzo, Fabrizio; Ketkaew, Rangsiman; Sivula, Kevin; Luber, Sandra (2022). Effects of surface wettability on (001)-WO and (100)-WSe: A spin-polarized DFT-MD study. Applied Surface Science, 601:154203.

Abstract

An extensive understanding of WO and WSe bulk crystalline structures and explicit solvent effects on (001)-WO and (100)-WSe facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO and WSe bulk solids and how water solvation processes occur on WO and WSe facets are nowadays characterized by a noticeable lack of knowledge.

Herein, forefront Density Functional Theory-based molecular dynamics have been conducted for assessing the role of an explicit water environment in the characterization of solid surfaces. Water at the interface and H-bonds environment, as well as WO and WSe surface activity, will be described in terms of surface wettability and interfacial water dynamics, revealing the relevance of treating explicitly liquid water and its dynamics in assessing catalytic features. We provide pieces of evidence of the hydrophobic character shown by (001)-WO and (100)-WSe facets. A preferential in-plane hydration structure of the first water layer has been detected at both (001)-WO and (100)-WSe water interface, in which the electric dipole moment of water molecules is re-oriented in a sort of 2-dimensional H-bond network. Bulk property calculations of WO and WSe are also provided.

Abstract

An extensive understanding of WO and WSe bulk crystalline structures and explicit solvent effects on (001)-WO and (100)-WSe facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO and WSe bulk solids and how water solvation processes occur on WO and WSe facets are nowadays characterized by a noticeable lack of knowledge.

Herein, forefront Density Functional Theory-based molecular dynamics have been conducted for assessing the role of an explicit water environment in the characterization of solid surfaces. Water at the interface and H-bonds environment, as well as WO and WSe surface activity, will be described in terms of surface wettability and interfacial water dynamics, revealing the relevance of treating explicitly liquid water and its dynamics in assessing catalytic features. We provide pieces of evidence of the hydrophobic character shown by (001)-WO and (100)-WSe facets. A preferential in-plane hydration structure of the first water layer has been detected at both (001)-WO and (100)-WSe water interface, in which the electric dipole moment of water molecules is re-oriented in a sort of 2-dimensional H-bond network. Bulk property calculations of WO and WSe are also provided.

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Other titles:Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study
Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Chemistry
Physical Sciences > Condensed Matter Physics
Physical Sciences > General Physics and Astronomy
Physical Sciences > Surfaces and Interfaces
Physical Sciences > Surfaces, Coatings and Films
Uncontrolled Keywords:Surfaces, Coatings and Films, Condensed Matter Physics, Surfaces and Interfaces, General Physics and Astronomy, General Chemistry
Language:English
Date:1 November 2022
Deposited On:05 Jan 2023 13:25
Last Modified:29 May 2024 01:41
Publisher:Elsevier
ISSN:0169-4332
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1016/j.apsusc.2022.154203
Project Information:
  • : FunderNational Centres of Com-petence in Research-Catalysis (NCCR-Catalysis) Swiss National Science consortium
  • : Grant ID1-006445-074
  • : Project Title
  • Content: Published Version
  • Licence: Creative Commons: Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)