MXenes catalysts for the water gas shift reaction


The ForTheShi???? project aims to put in place a computational framework to analyze the potential of a new family of two-dimensional (2D) carbides, nitrides, and carbonitrides, with general formula Mn+1XnTx (M is an early transition metal, n=1-5, X is C and/or N, and T are surface terminations as oxo, hydroxy, and/or fluoro groups), the so-called MXenes, as active catalysts for the WGS reaction. It is grounded on the recognized experience of the team in the study of this important reaction, which includes recent groundbreaking research showing the potential of bare MXenes (without T species) for catalyzing the water dissociation, ammonia synthesis and CO2 activation reactions, and on encouraging recent experimental work demonstrating the high stability and activity of the Mo2CTx MXene for the WGS reaction under operando conditions, with a selectivity >99% toward CO2 and H2 at 500 °C.


José R. B. Gomes


Universidade de Aveiro (UA)


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