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Au/oxides are extensively studied as CO oxidation catalyst but often limited by cost and stability. Hence we propose a novel catalyst, AuCu3 supported on Ti2CO2 MXene, with superior activity, stability, and/or cost in comparison with its analogs.

Abatement of CO, due to its poisonous nature, is an extensively researched topic. Oxidation to CO

Atmospheric CO2 is one of the main components of the greenhouse effect. To overcome this problem there are ongoing efforts to convert CO2 to some other useful and harmless products. The capture, activation and dissociation of CO2 are the preliminary steps in this process. In an effort to understand the role of surface composition and structure in CO2 adsorption and dissociation, in this work, with the help of first principles density functional theory based calculations, we have studied the same on the {100} surface of cubic Ti2C and MXene (also the {0001} surface of trigonal Ti2C). Our results show that CO2 undergoes barrierless chemisorption on both of these surfaces with a preference towards {100} cubic Ti2C. We attribute the reason for this to a lower value of the work function of the {100} surface. Furthermore, on MXene, the barrier for CO2 dissociation is lower compared to that on the {100} surface. Coverage dependent CO2 chemisorption studies on these two surfaces show that on the Ti2C surface the CO2 molecules form clusters around the C-vacancies while on MXene they are uniformly spread on the surface.

Atmospheric CO2 is one of the main components of the greenhouse effect. To overcome this problem there are ongoing efforts to convert CO2 to some other useful and harmless products. The capture, activation and dissociation of CO2 are the preliminary steps in this process. In an effort to understand the role of surface composition and structure in CO2 adsorption and dissociation, in this work, with the help of first principles density functional theory based calculations, we have studied the same on the {100} surface of cubic Ti2C and MXene (also the {0001} surface of trigonal Ti2C). Our results show that CO2 undergoes barrierless chemisorption on both of these surfaces with a preference towards {100} cubic Ti2C. We attribute the reason for this to a lower value of the work function of the {100} surface. Furthermore, on MXene, the barrier for CO2 dissociation is lower compared to that on the {100} surface. Coverage dependent CO2 chemisorption studies on these two surfaces show that on the Ti2C surface the CO2 molecules form clusters around the C-vacancies while on MXene they are uniformly spread on the surface.

Using first principles density functional theory based calculations, we have studied the effect of subsurface C vacancies on the capture and activation of carbon dioxide (CO 2 ) on Ti-terminated Ti 2 C(111) surface. Additionally we also probed the effect of CO 2 coverage on its adsorption. Our calculations show that, analogous to surface vacancies, sub-surface vacancies also enhances the strength of chemisorption. Further, coverage dependent adsorption studies showed that the lateral interactions between CO 2 molecules are attractive in nature. Additionally, we find that dissociation of CO 2 to CO and O have almost negligible dissociation barrier on this surface.