(512s) Multi-Scale Modeling of CO2 Conversion Processes Catalyzed By Heterogeneous Catalysts

The transformation of CO₂ to more useful products is of paramount importance in our society. This contribution will cover our recent works addressing the thermally promoted CO₂ conversion.^1-5 In particular, the understanding provided by first principles calculations in the CO₂ hydrogenation to methanol when catalyzed by Cu nanoparticles supported on oxides (ZrO₂ and Al₂O₃) and the role played by the metal/oxide interface in determining the selectivity of the reaction. The dry reforming of methane reaction, which converts CO₂ and CH₄ to syngas (CO/H₂), will be also addressed when catalyzed by metal surfaces, metal nanoparticles supported on oxides and 2D metal carbides. It will be shown that by combining realistic catalytic models with DFT and microkinetic modelling is possible to provide hints about the active site in the dry reforming of methane (DRM) and the water gas-shift reaction (WGS) , when catalyzed by Ni nanoparticles supported on γ-Al₂O₃ (see Figure).⁵

1. K. Larmier, W. C. Liao, S. Tada, E. Lam, R. Verel, A. Bansode, A. Urakawa, A. Comas-Vives*, C. Copéret*, Angew. Chem. Int. Ed. 2017, 56, 2318-2323.
2. E. Lam, J. J. Corral-Pérez, K. Larmier, G. Noh, P. Wolf, A. Comas-Vives, A. Urakawa, C. Copéret*, Angew. Chem. Int. Ed. 2019, 131, 14127-14134.
3. M. Silaghi, A. Comas-Vives,* C. Copéret, ACS Catal. 2016, 6, 4501-4505.
4. L. Foppa, M. Silaghi, K. Larmier, A. Comas-Vives*, J. Catal. 2016, 343, 196-207.
5. L. Foppa, T. Margossian, S. M. Kim, C. Müller, C. Copéret, K. Larmier,* A. Comas-Vives* J. Am. Chem. Soc. 2017, 139, 17128-17139.