NDLI: Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study

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Physical Chemistry Chemical Physics Vol -9

Physical Chemistry Chemical Physics Vol -8

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Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study

Content Provider	Royal Society of Chemistry (RSC)
Author	Jimenez-Orozco, Carlos Florez, Elizabeth Moreno, Andres Liu, Ping Rodriguez, Jose A.
Copyright Year	2017
Abstract	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. The interaction of acetylene with the TiC(001) and ZrC(001) surfaces was strong (binding energies higher than −3.5 eV), while moderate acetylene adsorption energies were observed on δ-MoC(001) (−1.78 eV to −0.66 eV). Adsorption energies, charge density difference plots and Mulliken charges suggested that the binding of the hydrocarbon to the surface had both ionic and covalent contributions. According to the C–C bond lengths obtained, the adsorbed molecule was modified from acetylene-like into ethylene-like on the δ-MoC(001) surface (desired behavior for hydrogenation reactions) but into ethane-like on TiC(001) and ZrC(001). The obtained results suggest that the δ-MoC(001) surface is expected to have the best performance in selective hydrogenation reactions to convert alkynes into alkenes. Another advantage of δ-MoC(001) is that, after C2H2 adsorption, surface carbon sites remain available, which are necessary for H2 dissociation. However, these sites were occupied when C2H2 was adsorbed on TiC(001) and ZrC(001), limiting their application in the hydrogenation of alkynes.
Starting Page	1571
Ending Page	1579
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	2
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07400f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Burke Hydrocarbon Electronvolt Dissociative Carbon Hydrogenation Acetylene Perdew Mulliken Robert S. Mulliken Adsorption Covalent bond Density functional theory
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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