How the hydroxylation state of the (110)-rutile TiO₂ surface governs its electric double layer properties

Abstract

The hydroxylation state of an oxide surface is a central property of its solid/liquid interface and its corresponding electrical double layer. This study integrated both a reactive force field (ReaxFF)...

Comparing interfacial cation hydration at catalytic active sites and spectator sites on gold electrodes: understanding structure sensitive CO2 reduction kinetics

“…The different solvation structures at the two types of surface sites may result from enhanced electric elds at active sites, which could lead to partial or full cation desolvation. 21,59,60 The experimental evidence provided in this work introduces a site-dependent solvation structure that is strongly correlated with catalytic performance. Here we provide some possible explanations for this correlation based on theories from literature.…”

“…The different solvation structures at the two types of surface sites may result from enhanced electric fields at active sites, which could lead to partial or full cation desolvation. 21,59,60…”

A new perspective on the photocatalytic action of titanium dioxide on phenol elucidated using comprehensive multiphase NMR

“…1 Diagrammatic illustration of molecules involved in heterogeneous photocatalysis, showing various potentially distinguishable regions consistent with the electric double layer at the electrochemical interface. [33][34][35] Using terminology from CMP-NMR studies, which distinguished these regions according to mobility, the "solid phase" refers to molecules adsorbed to the colloid surface and are practically immobile; "solution phase" refers to molecules at large distances from the colloid, and are free to move; "gel phase" or "restricted diffusion phase" refers to a transition region between the colloid and bulk solution, where molecules experience restricted diffusion. The "solution" and "gel" together are sometimes combined and referred to as the "swollen phases".…”

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

“…Non-equilibrium MD (NEMD) simulations in which an electric field is applied across the mineral–water interface have been performed to model electro-osmotic flow in amorphous silica pores with both cylindrical , and slit geometries − as well as at quartz (SiO 2 ), , rutile (TiO 2 ), − clay, , and feldspar surfaces. In these simulations, the pore width varied widely, from 1 to 100 nm, but was rarely used to probe systematically the effects of nanoconfinement .…”