Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study.
作者： Carlos Jimenez-Orozco , Elizabeth Florez , Andres Moreno , Ping Liu , Jose A. Rodriguez
DOI: 10.1039/C6CP07400F
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摘要: A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means calculations based periodic density functional theory, using the Perdew–Burke–Ernzerhof exchange–correlation functional. It found that bonding significantly affected electronic structural properties carbide surfaces. The adsorbate interacted with metal and/or carbon sites carbide. interaction strong (binding energies higher than −3.5 eV), while moderate were observed δ-MoC(001) (−1.78 eV to −0.66 eV). Adsorption energies, charge difference plots Mulliken charges suggested binding hydrocarbon surface had both ionic covalent contributions. According C–C bond lengths obtained, adsorbed molecule modified from acetylene-like into ethylene-like (desired behavior for hydrogenation reactions) but ethane-like ZrC(001). obtained results suggest is expected have best performance in selective reactions convert alkynes alkenes. Another advantage that, after C2H2 adsorption, remain available, which are necessary H2 dissociation. However, these occupied when ZrC(001), limiting their application alkynes.
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