Mn, P Co doped Sharp-edged Mo2C Nanosheets Anchored on Porous Carbon for Efficient Electrocatalytic Hydrogen Evolution

Molybdenum carbide (Mo2C) has received great attention as a promising non-noble metal electrocatalyst for hydrogen evolution reaction (HER). The exposure of more catalytic sites and optimal Mo-H bonding strength via...

Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol,...

In-situ sulfuration synthesis of heterostructure MoS2-Mo2C@C for boosting photocatalytic H2-production activity of TiO2

Hexagonal molybdenum carbide (Mo2C) with a similar structure to Pt as a cocatalyst has been extensively researched in the field of photocatalytic hydrogen evolution. However, owing to its limited hydrogen-evolution...

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation of the phenol, which has a rate-determining activation barrier of 145 kJ/mol, will lead to the formation of benzene, with an overall reaction energy for conversion from guaiacol of -91 kJ/mol (i.e. exothermic).