Design Principles for Multinary Metal Chalcogenides: Toward Programmable Reactivity in Energy Conversion

Abstract

Transformative solutions to contemporary energy problems hinge on the successful development of non-noble functional materials. A promising avenue toward sustainable energy conversion and storage is the synthesis and integration of electrocatalyst materials with interfaces that drive small-molecule electroreduction reactions like CO2 and CO conversion to fuels, as well as hydrogen production from water. While research advances in the past several decades have led to deployable technologies on both of these fronts, industrial scalability is undercut by high material cost, lack of catalyst selectivity, and poor long-term operational stability. In this perspective, we highlight the exceptional promise of multinary chalcogenides as an expansive yet underexplored composition space where catalytic functionality and synthesizability can be predicted and finely controlled by leveraging nominal composition, dimensionality, crystallinity, and morphology. We further outline a path forward for chalcogenide material discovery that integrates theory with experiment to rationally inform material design and accelerate the synthesis of functional energy materials.