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2018-11-15

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Diversity of adsorbed hydrogen on the TiC (001) surface at high coverages

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https://doi.org/10.1021/acs.jpcc.8b07340

Resum

The catalyzed dissociation of molecular hydrogen on the surfaces of diverse materials is currently widely studied due to its importance in a broad range of hydrogenation reactions that convert noxious exhaust products and/or greenhouse gases into added-value greener products such as methanol. In the search for viable replacements for expensive late transition metal catalysts TiC has been increasingly investigated as a potential catalyst for H2 dissociation. Here, we report on a combination of experiments and density functional theory calculations on the well-defined TiC(001) surface revealing that multiple H and H2 species are available on this substrate, with different binding configurations and adsorption energies. Our calculations predict an initial occupancy of H atoms on surface C atom sites, which then enables the subsequent stabilization of H atoms on top of surface Ti atoms. Further H2 can be also molecularly adsorbed over Ti sites. These theoretical predictions are in full accordance with information extracted from X-ray photoemission spectroscopy and temperature-programmed desorption experiments. The experimental results show that at high coverages of hydrogen there is a reconstruction of the TiC(001) surface which facilitates the binding of the adsorbate.

Matèries

Hidrogenació, Metalls de transició, Catàlisi, Química de superfícies

Matèries (anglès)

Hydrogenation, Transition metals, Catalysis, Surface chemistry

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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PIÑERO VARGAS, Juan josé, RAMÍREZ, Pedro j., BROMLEY, Stefan thomas, ILLAS I RIERA, Francesc, VIÑES SOLANA, Francesc, RODRÍGUEZ, José a.. Diversity of adsorbed hydrogen on the TiC (001) surface at high coverages. _Journal of Physical Chemistry C_. 2018. Vol. 122, núm. 49, pàgs. 28013-28020. [consulta: 23 de gener de 2026]. ISSN: 1932-7447. [Disponible a: https://hdl.handle.net/2445/127770]

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