Using the CO disproportionation (Boudouard) reaction as a probe, in-depth analysis of temperature-programmed pulse response data shows that the addition of Pt to Mo2C mitigates deactivation of Mo active sites by acting as a carbon collector. Detailed plane-wave density functional theory calculations of the CO adsorption and disproportion reactions on Mo2C supported Pt nanoparticles (NPs) are reported. The Mo2C was modeled by the β-Mo2C (100) surface and the Pt/Mo2C interface was modeled by the addition of 12 Pt atoms to the Mo2C (100) surface (12Pt@Mo2C). The potential energy surfaces of the Boudouard reaction were calculated on pure Mo2C, 12Pt@Mo2C as well as Pt (111) surfaces. CO dissociation readily occurs on the Mo2C (100) surface, but not on the Pt (111) surface with the former being exothermic and the latter being endothermic. At the Pt/Mo2C interface, CO dissociation is still exothermic, but with a larger energy barrier. The Boudouard reaction takes place on the Mo2C region where CO2 is formed from a surface O atom dissociated from one CO molecule in reaction with another CO molecule leaving one C atom on the surface. C adsorption is preferential on the Pt site in comparison to the Mo site. The supported Pt domains can collect remaining C atoms, facilitating further CO2 formation on the active Mo sites. A Bader charge analysis shows that the surface metal-carbon bond is a mixture of covalent and ionic bonds whereas the surface metal-oxygen bond is ionic. Electron localization function (ELF) and partial charge density calculations agree well with the Bader charge analysis. These computational results are consistent with experimental observations of the interaction of CO with Mo2C-nanotube supported Pt-domains in the transient regime under far-from equilibrium conditions.

Pt-assisted carbon remediation of Mo2C materials for CO disproportionation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.