# Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system

## TL;DR

This study uses molecular simulations combining first principles and classical dynamics to analyze electrode-ionomer systems at high voltage and pH, aiming to understand factors affecting hydrogen production efficiency.

## Contribution

It provides detailed molecular insights into electrode-electrolyte interactions and tests hypotheses from prior experimental work on hydrogen evolution.

## Key findings

- Potential profile changes with bias voltage and oxide coverage.
- Alterations in solvation and species concentrations near the electrode.
- Water orientation at reactive sites influences hydrogen evolution.

## Abstract

In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode interface investigated experimentally in Bates et al., Journal of Physical Chemistry C, 2015 using a combination of first principles calculations and classical molecular dynamics. With this detailed molecular information, we explore the hypotheses posed in Bates et al. In particular we examine the response of the system to increased bias voltage and oxide coverage in terms of the potential profile, changes in solvation and species concentrations away from the electrode, surface concentrations, and orientation of water at reactive surface sites. We discuss this response in the context of hydrogen production.