Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 bulk solids and how water solvation processes occur on WO3 and WSe2 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 WO3 and WSe2 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)-WO3 and (100)-WSe2 facets. A preferential in-plane hydration structure of the first water layer has been detected at both (001)-WO3 and (100)-WSe2 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 WO3 and WSe2 are also provided.

Automated summary

An extensive understanding of the bulk crystalline structures of WO3 and WSe2, as well as the solvent effects on their surfaces, is crucial for designing efficient (photo) electrocatalysts. However, there is a lack of knowledge about the atomistic level understanding of these materials and the solvation processes on their surfaces. In this study, Density Functional Theory-based molecular dynamics simulations were used to assess the role of explicit water environment in characterizing solid surfaces. The results demonstrate the importance of considering liquid water and its dynamics in assessing catalytic features.