Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition

Electrodeposition is a fundamental process in electrochemistry, with applications ranging from corrosion protection to energy storage. Despite its long history, the use of electrodeposition for controlled nanostructure growth remains limited. Understanding the atomic-scale processes involved in electrodeposition is essential for fabricating metal nanoparticles and nanostructures. Recent advancements in molecular simulation and electronic structure theory have enhanced our theoretical understanding of electrified solid-liquid interfaces, but challenges persist in bridging realistic applications with the underlying dynamics and atomistic simulation techniques. This review summarizes the state-of-the-art computational methods available for simulating electrodeposition and electrochemical growth on surfaces while highlighting the remaining obstacles that need to be addressed. The synthesis and analysis of metal nanostructures through electrodeposition could significantly benefit from these theoretical advancements and the development of more effective simulation tools.