Mechanism Insight into Catalytic Performance of Ni12P5 over Ni2P toward the Catalytic Deoxygenation of Butyric Acid

The Ni/P ratio of nickel phosphide has an important effect on the catalytic performance toward deoxygenation fatty acids to biofuel. Ni12P5 cluster is preferred model catalyst with butyric acid as reactant palmitic acid. mechanism over been theoretically investigated at GGA-PBE/DSPP, DNP level in dodecane solution. From acid, hydrodehydration predominated form n-butanal. Then, from n-butanal, low temperature benefits hydroreduction butanol and then produce n-butane, whereas high favors direct decarbonylation yield propane. n-Butane originates n-butanol through not n-butylene. Propane comes n-butanal propanol and/or propylene. Additionally, CO stems decarbonylation, CO2 ruled out decarboxylation. Compared Ni12P6 cluster, exhibits higher activity for formation butanal, n-butanol, while it displays lower dehydration These results can be attributed less negative charges Ni-sites compared cluster.