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Breaking H2: MXenes continue a steady progress in catalysis


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MXenes are generating considerable expectation in catalysis due to their great capability to activate extremely stable molecules such as CO2, H2O, or N2). Their amazing composition variety and high surface area together with high stability open new horizons in heterogeneous catalysis. Recent experiment and computational studies point at such direction.

Recently, we have added another brick to the building by investigating the activation of hydrogen on MXenes. The interplay of first-principles calculations, ab initio calculations, and microkinetic modelling allows us identifying the optimal conditions at which the MXene surface is partly covered and, hence, able to efficiently participate in hydrogenation reactions.

Further info: Martí López, Ángel Morales-García, Francesc Viñes, and Francesc Illas. Thermodynmics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogen Reactions. ACS Catal. 2021, 11, 12850-12857 (https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03150