Artículo
Properties of Isolated and TiO2(110) Supported Pt13 Clusters: A Theoretical Study
Fecha de publicación:
05/2019
Editorial:
Springer/Plenum Publishers
Revista:
Topics In Catalysis
ISSN:
1022-5528
e-ISSN:
1572-9028
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Metallic subnanoparticles deposited over supports such as TiO2 play an important role for the design of model catalysts for heterogeneous catalysis applications. In this work we study the structure and energetic of Pt13 clusters deposited on TiO2(110) surfaces, using an ab initio DFT+U modeling method. We frst examine the structural and dynamical stability of the isolated Pt13 nanoclusters by considering as initial confgurations symmetrical Ih and Oh structures and new layered isomers. We determine their equilibrium geometries, cohesive energies, magnetic moments, electronic and vibrational density of states. The analysis of the vibrational modes reveal that the Oh and Ih structures are dynamically unstable unlike the layered structures that have lower energies. We then examine the Pt13-titania system to characterize the cluster/substrate interaction for both the stoichiometric and reduced surfaces. We characterize diferent aspects of the metal-oxide interaction by determining their equilibrium geometries, adsorption energies, charge transfer efects and electronic density of states. We fnd that the Pt13 cluster sufers a strong restructuration when adsorbed on the surface, it deforms towards increasing the interaction of the platinum atoms with the surface, leading to a high value of the adsorption energy and getting oxidized. The Pt13-rutile system is semiconductor; for the stoichiometric system a localized state in the band gap is predicted. The calculated surface oxygen vacancy formation energy is prefered by the cluster deposition as a fact that favours the use of this system in the CO oxidation reactions from a surface oxygen, an important step in the water gas shift reaction.
Palabras clave:
CATALYSIS
,
DFT
,
NANOCLUSTERS
,
PROPERTIES
,
PTn/TiO2
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Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(PROBIEN)
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Citación
Maldonado, Abel Sebastián; Ramos, Susana Beatriz; Cabeza, Gabriela Fernanda; Properties of Isolated and TiO2(110) Supported Pt13 Clusters: A Theoretical Study; Springer/Plenum Publishers; Topics In Catalysis; 62; 12-16; 5-2019; 989-1003
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