Computational investigation of liquid metal surface oxidation mechanism

Abstract

Liquid metals (LMs) are promising catalytic materials due to their unique self-limiting oxide layers that significantly influence catalytic performance. However, the atomic-scale mechanisms governing oxide formation remain incompletely understood. We employed ab initio molecular dynamics (AIMD) simulations to investigate surface oxidation of three representative LM systems: gallium (Ga), eutectic gallium-indium (EGaIn), and tin-indium (SnIn). We elucidated the oxide layer characteristics in each system, showing O2 molecules will approach the surface in a parallel orientation before adsorbing and dissociating preferentially over the base metal. Ga appears to form a self-limiting oxide layer w..