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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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Refractory transition metal carbides have intriguing physical and chemical properties, especially when structured down to nanoscale. The lack of study in defected transition metal carbides, is partially due to the synthesis difficulty of refractory materials. The synthesis of defected carbide and their substitutional alloy will be even more difficult than single phase. First principle theory-based simulation can help to conceptualize the effects of substitutional defects on their mechanical properties. In this paper, we performed density functional theory (DFT) simulation of carbon defected α-MoC(1-x) phases to investigate their formation and mechanical properties for thesis sub-stoichio- metric materials. [ABSTRACT FROM AUTHOR]