Investigation of molybdenum carbides as catalyst for hydrogen evolution in PH universal environment using density functional theory simulation

Abstract

Transition metal carbides (TMC) have intriguing physical and chemical properties, especially when structured down to nanoscale. The temperature and chemical resilience of this family of materials made it ideal candidate for electrochemical applications in harsh environment. Among the TMC family, molybdenum carbide has been demonstrated as efficient catalyst for hydrogen evolution reactions (HER). This paper will use density function theory to investigate of the efficiency of molybdenum and tungsten carbide as catalyst for HER in neutral and alkane environment.

Keywords

• molybdenum carbide
• crystal structure
• hydrogen evolution reaction
• catalys
• simulation method