Determining the Hydrogen Production Potential of <i>co</I><sub>n< Chevrel Phases

Abstract

In this study, the ConMo6Se8 (n = 1, 2, 3, and 4) Chevrel phases are investigated by using Density Functional Theory (DFT) to reveal their potential for photocatalytic hydrogen production. The stability conditions of these phases reveal that CoMo6Se8, Co2Mo6Se8, and Co3Mo6Se8 satisfy the thermodynamic and mechanic stability properties, while Co4Mo6Se8 does not satisfy any of these properties. Furthermore, the formation enthalpy of these phases shows that CoMo6Se8, Co2Mo6Se8, and Co3Mo6Se8 can be synthesized experimentally due to having negative formation enthalpy values. Furthermore, the thermal stabilities of the machine-learning (ML) force fields are investigated by ab-initio molecular dynamics (AIMD) calculations. The electronic properties of these phases are also investigated in detail, and it is found that Co3Mo6Se8 has a suitable band gap for photocatalytic water splitting. Concerning the investigation of the valence band and conduction band levels, it is shown that Co3Mo6Se8 has a conduction band minimum level suitable for producing hydrogen. This study is the first attempt to reveal the hydrogen production performance of the ConMo6Se8 (n = 1, 2, 3, and 4) Chevrel phases as far as the literature is concerned, paving the ground for future investigations in this field.