DFT study on complete ethylene decomposition on flat and stepped Pd

We applied density functional theory (DFT) calculations to study ethylidyne (CCH 3) adsorption and decomposition to C and H over flat and stepped Pd surfaces. Our calculations show that ethylidyne is the most stable molecule among all the possible dehydrogenation or decomposition residues of ethylen...

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Veröffentlicht in:	Surface science 2010-05, Vol.604 (9), p.762-769
Hauptverfasser:	Andersin, J., Honkala, K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Decomposition Dehydrogenation Derivatives DFT Ethylene Ethylidyne Exact sciences and technology Mathematical analysis Palladium Physics Stepped Surface chemistry
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