Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics.

Solid-water interfaces are ubiquitous in nature and technology. In particular, technologies evolving in the green transition, such as electrocatalysis, heavily rely on the junction of an electrolyte and an electrode as a central part of the device. For the understanding of atomic-scale processes taking place at the electrolyte-electrode interface, density functional theory (DFT) has become the de facto standard.

Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions.

Metal-water interfaces are central to understanding aqueous-phase heterogeneous catalytic processes. However, the explicit modeling of the interface is still challenging as it necessitates extensive sampling of the interfaces' degrees of freedom. Herein, we use ab initio molecular dynamics (AIMD) simulations to study the adsorption of furfural, a platform biomass chemical on several catalytically relevant metal-water interfaces (Pt, Rh, Pd, Cu, and Au) at low coverages.

How Buffers Resist Electrochemical Reaction-Induced pH Shift under a Rotating Disk Electrode Configuration.

In mild acidic or alkaline solutions with limited buffer capacity, the pH at the electrode/electrolyte interface (pH) may change significantly when the supply of H (or OH) is slower than its consumption or production by the electrode reaction. Buffer pairs are usually applied to resist the change of pH during the electrochemical reaction. In this work, by taking HX ⇄ 2H + X + 2e under a rotating disk electrode configuration as a model reaction, numerical simulations are carried out to figure out how pH changes with the reaction rate in solutions of different bulk pHs (pH in the range from 0 to 14) and in the presence of buffer pairs with different p values and concentrations.