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• W2753172428 abstract "A theoretical study was carried out of CO 2 adsorption on Cu m Co n (2[Formula: see text]7) clusters using density functional method. Generally CO 2 are located at top or bridge sites, while CO 2 of Cu 2 Co 4 CO 2 , Co 6 CO 2 and Cu 2 Co 5 CO 2 clusters are absorbed at hollow sites. Co 3 CO 2 and CuCo 2 CO 2 clusters are more stable than their neighbors, while Cu 2 CO 2 and Cu 6 CO 2 clusters display stronger chemical stability. After adsorption, CO 2 is activated with the elongation of the C–O bond owing to electrons transfer from Cu–Co clusters to 2[Formula: see text] anti-bonding orbit of CO 2 . More charge transfer often corresponds to longer C–O bond and larger adsorption energy, and the chemical activity is stronger correspondingly. Magnetic and electronic properties are also discussed." @default.
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• W2753172428 date "2018-10-01" @default.
• W2753172428 modified "2023-09-24" @default.
• W2753172428 title "DFT STUDY OF CO2 ADSORPTION OF CumCon(m+n=2–7) CLUSTERS" @default.
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• W2753172428 doi "https://doi.org/10.1142/s0218625x19500082" @default.
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