Systematic theoretical study of ethylene adsorption on δ-MoC(001), TiC(001), and ZrC(001) surfaces

Jimenez-Orozco, Carlos; Florez, Elizabeth; Moreno, Andres; Liu, Ping; Rodriguez, José A.

doi:10.1021/acs.jpcc.6b03106

Title: Systematic theoretical study of ethylene adsorption on δ-MoC(001), TiC(001), and ZrC(001) surfaces

Journal Article · Tue May 31 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b03106· OSTI ID:1326743

Jimenez-Orozco, Carlos ^[1]; Florez, Elizabeth ^[2]; Moreno, Andres ^[1]; Liu, Ping ^[3]; Rodriguez, José A. ^[3]

Univ. de Antioquia UdeA, Medellin (Columbia)
Univ. de Medellin, Medellin (Columbia)
Brookhaven National Lab. (BNL), Upton, NY (United States)

A systematic study of ethylene adsorption over δ-MoC(001), TiC(001), and ZrC(001) surfaces was conducted by means of calculations based on periodic density functional theory. The structure and electronic properties of each carbide pristine surface had a strong influence in the bonding of ethylene. It was found that the metal and carbon sites of the carbide could participate in the adsorption process. As a consequence of this, very different bonding mechanisms were seen on δ-MoC(001) and TiC(001). The bonding of the molecule on the TMC(001) systems showed only minor similarities to the type of bonding found on a typical metal like Pt(111). In general, the ethylene binding energy follow the trend in stability: ZrC(001) < TiC(001) < δ-MoC(001) < Pt(111). The van der Waals correction to the energy produces large binding energy values, modifies the stability orders and drives the ethylene closer to the surface but the adsorbate geometry parameters remain unchanged. Ethylene was activated on clearly defined binding geometries, changing its hybridization from sp² to sp³ with an elongation (0.16–0.31 Å) of the C=C bond. As a result, on the basis of this theoretical study, δ-MoC(001) is proposed as a potential catalyst for the hydrogenation of olefins, whereas TiC(001) could be useful for their hydrogenolysis.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704

OSTI ID:: 1326743

Report Number(s):: BNL-112634-2016-JA; R&D Project: CO027; KC0302010

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 25; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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