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oai:recercat.cat:2445/1657432025-11-19T20:33:27Zcom_2072_1057col_2072_478796col_2072_478917

Assessing the usefulness of transition metal carbides for hydrogenation reactions Prats Garcia, Hèctor Piñero Vargas, Juan José Viñes Solana, Francesc Bromley, Stefan Thomas Sayós Ortega, Ramón Illas i Riera, Francesc Carburs Titani Adsorció Catàlisi Carbides Titanium Adsorption Catalysis Transition Metal Carbides (TMCs) are proposed to replace scarce and expensive late Transition Metals (TMs) as heterogeneous catalysts, often implying hydrogenation reactions or steps. Present density functional theory based calculations support using group IV TMCs and 𝜹-MoC as viable alternative catalysts to TMs for so, given the moderate exoergicity and affordable reaction step energy barriers. 2020-06-16T07:13:36Z 2020-09-30T05:10:27Z 2019-09-30 2020-06-16T07:13:37Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion 1359-7345 https://hdl.handle.net/2445/165743 694295 eng Versió postprint del document publicat a: https://doi.org/10.1039/c9cc06084g Chemical Communications, 2019, vol. 55, num. 85, p. 12797-12800 https://doi.org/10.1039/c9cc06084g (c) Prats, Héctor et al., 2019 info:eu-repo/semantics/openAccess 4 p. application/pdf application/pdf Royal Society of Chemistry Articles publicats en revistes (Ciència dels Materials i Química Física)