DFT study of the chlorine promotion effect on the ethylene adsorption over iron clusters
文摘

Electronic structures and properties of Fen in the presence of Cl have been studied.

Hoping to construct the small doped clusters as a local model for metal catalyst.

Understanding how electronic perturbations induced by Cl can enhance the reactivity of Fe.

Promotional impact of Cl on the ethylene adsorption over low-chlorinated clusters.

Number of Cls is a key factor in the modification of ethylene chemisorption on iron.

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