Open access
Aug 2026
Target-driven discovery of metal hydrides using a high-throughput computational framework: from operational targets to sustainability assessment
Metal hydrides based on multi-principal element alloys (MPEAs) offer tunable hydrogen storage properties, but their vast compositional space poses significant design challenges. A high-throughput computational strategy is proposed to identify alloys under predefined operating conditions, demonstrated here for hydro...
Renato Belli Strozi, Caroline Binde Stoco, Otávio Abreu Pedroso et al.
· npj Computational Materials · 0 citations