Published in
Royal Society of Chemistry, Catalysis Science & Technology, 19(11), p. 6425-6437, 2021
DOI: 10.1039/d1cy01234g
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Theoretical insight into the deoxygenation molecular mechanism of butyric acid catalyzed by a Ni<sub>12</sub>P<sub>6</sub> cluster
Journal article published in 2021 by
Shuai Fu 
,
Zhao-Meng Wang ,
Li-Juan Liu ,
Ting-Hao Liu ,
Dan Li ,
Hua-Qing Yang ,
Chang-Wei Hu
,
Zhao-Meng Wang ,
Li-Juan Liu ,
Ting-Hao Liu ,
Dan Li ,
Hua-Qing Yang ,
Chang-Wei Hu
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Abstract
For the deoxygenation of butyric acid catalyzed by Ni12P6 cluster, decreasing temperature is beneficial to butyraldehyde, n-butyl alcohol, and n-butane formation, and increasing temperature is preferable to propylene, propane, and butylene formation.