Systematic Theoretical Study of Ethylene Adsorption on δ-MoC(001), TiC(001), and ZrC(001) Surfaces
作者： Carlos Jimenez-Orozco , Elizabeth Florez , Andres Moreno , Ping Liu , José A. Rodriguez
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摘要: A systematic study of ethylene adsorption over δ-MoC(001), TiC(001), and ZrC(001) surfaces was conducted by means calculations based on periodic density functional theory. The structure electronic properties each carbide pristine surface had a strong influence in the bonding ethylene. It found that metal carbon sites could participate process. As consequence this, very different mechanisms were seen δ-MoC(001) TiC(001). molecule TMC(001) systems showed only minor similarities to type typical like Pt(111). In general, binding energy follow trend stability: < TiC(001) van der Waals correction produces large values, modifies stability orders drives closer but adsorbate geometry parameters remain unchanged. Ethylene activated clearly defined bin...
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