Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/165783
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Figueras Valls, Marc | - |
dc.contributor.author | Gutiérrez, Ramón A. | - |
dc.contributor.author | Prats Garcia, Hèctor | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Ramírez, Pedro J. | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.contributor.author | Rodríguez, José A. | - |
dc.date.accessioned | 2020-06-16T10:04:59Z | - |
dc.date.available | 2021-03-13T06:10:20Z | - |
dc.date.issued | 2020-03-13 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165783 | - |
dc.description.abstract | The interaction of methane with pristine surfaces of bulk MoC and Mo2C is known to be weak. In contrast, a series of X-ray photoelectron spectroscopy (XPS) experiments, combined with thermal desorption mass spectroscopy (TDS), for MoCy (y = 0.5-1.3) nanoparticles supported on Au(111)¿which is completely inert towards CH4¿show that these systems adsorb and dissociate CH4 at room temperature and low CH4 partial pressure. This industrially-relevant finding has been further investigated with accurate density functional theory (DFT) based calculations on a variety of MoCy supported model systems. The DFT calculations reveal that the MoCy/Au(111) systems can feature low C-H bond scission energy barriers, smaller than the CH4 adsorption energy. Our theoretical results for bulk surfaces of Mo2C and MoC show that a simple Brønsted-Evans-Polanyi (BEP) relationship holds for C-H bond scission on these systems. However, this is not the case for methane activation on the MoCy nanoparticles as a consequence of their unique electronic and chemical properties. The discovery that supported molybdenum carbide nanoparticles are able to activate methane at room temperature paves the road towards the design of a new family of active carbide catalysts for methane activation and valorisation, with important implications in climate change mitigation and carbon cycle closure. | - |
dc.format.extent | 9 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/D0CP00228C | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 2020, vol. 22, num. 13, p. 7110-7118 | - |
dc.relation.uri | https://doi.org/10.1039/D0CP00228C | - |
dc.rights | (c) Figueras Valls, Marc et al., 2020 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Carburs | - |
dc.subject.classification | Molibdè | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Nanopartícules | - |
dc.subject.other | Carbides | - |
dc.subject.other | Molybdenum | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Nanoparticles | - |
dc.title | Boosting the activity of transition metal carbides towards methane activation by nanostructuring | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 701671 | - |
dc.date.updated | 2020-06-16T10:04:59Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
701671.pdf | 10.35 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.