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Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO Activation.
ACS Omega
October 2021
State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, China.
The adsorption behaviors of CO at the Cu /TiC(001) interfaces ( = 1-8) have been investigated using the density functional theory method. Our results reveal that the introduction of copper clusters on a TiC surface can significantly improve the thermodynamic stability of CO chemisorption. However, the most stable adsorption site is sensitive to the size and morphology of Cu particles.
View Article and Find Full Text PDFStructural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface.
Phys Chem Chem Phys
November 2020
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C. Martí i Franquès 1, Barcelona 08028, Spain.
Metals supported on transition metal carbides are known to exhibit good catalytic activity and selectivity, which is interpreted in terms of electron polarization induced by the support. In the present work we go one step further and investigate the effect that a titanium carbide (TiC) support has on the structural, electronic, and magnetic properties of a series of Ni nanoparticles of increasing size exhibiting a two- or three-dimensional morphology. The obtained results show that three-dimensional nanoparticles are more stable and easier to form than their homologous two-dimensional counterparts.
View Article and Find Full Text PDFRoom Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond.
J Am Chem Soc
April 2019
Departament de Ciència de Materials i Química Física & Institut de Quı́mica Teòrica i Computacional (IQTCUB) , de la Universitat de Barcelona, Martí i Franquès 1-11 , 08028 Barcelona , Spain.
Methane is an extremely stable molecule, a major component of natural gas, and also one of the most potent greenhouse gases contributing to global warming. Consequently, the capture and activation of methane is a challenging and intensively studied topic. A major research goal is to find systems that can activate methane, even at low temperatures.
View Article and Find Full Text PDFFirst-principles investigation of HS adsorption and dissociation on titanium carbide surfaces.
Phys Chem Chem Phys
October 2017
College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
The adsorption and dissociation reactions of HS on TiC(001) are investigated using first-principles density functional theory calculations. The geometric and electronic structures of the adsorbed S-based species (including HS, SH and S) on TiC(001) are analyzed in detail. It is found that the HS is bound weakly, while SH and atomic S are bound strongly on the TiC(001) surface.
View Article and Find Full Text PDFAcetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study.
Phys Chem Chem Phys
January 2017
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973, USA.
A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof exchange-correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate interacted with metal and/or carbon sites of the carbide.
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