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Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)

This work of Marti Lopez, Francesc Viñes, Michael Nolan and Francesc Illas is an extension of a previous study, where it was studied how to modulate the capture of CO2 in TiC doped with early transition metals. Here the study expands taking into account different types of metals, including alkaline earth metals, late transition metals, lanthanides, and p-block metals, so that it has been detected that a greater difference in radius of the dopant with respect to Ti implies a greater interaction with CO2, which would allow an easier exhaustive search for dopants in order to enhance the use of transition metal carbides in CO2.

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