Density functional theory calculations on acetaldehyde and glycolaldehyde decompositions over stepped Ni surface

Xinbao Li,Yucheng Wang,Pan Li,Ye Yuan,Yingying Zhu,Geng Chen,Jinsong Zhou

Journal of Analytical and Applied Pyrolysis（2021）

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摘要

•Acetaldehyde and glycolaldehyde decomposition pathways are identified.•Both CH3CHO and HOCH2CHO are quite readily to dissociate to CH2CHO.•Rate-determining step is CC bond cleavage of CH2CHO.•Linear relationship between adsorption energy and H removal of CH3CHO are found.

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关键词

Acetaldehyde,Glycolaldehyde,Bio-oil,DFT,Ni,Hydrogen

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