Structural and Kinetic Insights into Interfacial Site Effects in NiMo-Catalyzed Hydrodeoxygenation of Palmitic Acid - Details

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Second-generation　biodiesel　is　the　dominant　biomass-derived　liquid　fuel　produced　from　nonedible　natural　or　waste　oils　and　fatty　acids　through　selective　oxygen　removal.　Here,　we　developed　a　highly　selective　sulfur-free　NiMo/TiO2　catalyst　by　disentangling　electronic　and　geometric　effects　to　produce　second-generation　biodiesel　via　the　hydrodeoxygenation　of　palmitic　acid─one　of　the　most　common　fatty　acids　in　these　feedstocks.　An　unprecedented　hexadecane　yield　of　96.0%　(on　a　mole　basis)　was　achieved　over　the　Ni1Mo1/TiO2　catalyst　(with　a　Ni:Mo　ratio　of　∼1:1)　at　300　°C　and　3　MPa　H2.　Kinetic　studies　reveal　that　the　competition　between　hydrodeoxygenation　(C-O　scission)　and　decarbonylation　(C-C　scission)　of　the　intermediate　hexadecanol　is　key　to　optimizing　selectivity.　Furthermore,　Mo　incorporation　markedly　lowers　the　apparent　activation　energy　of　hydrodeoxygenation─especially　in　the　Ni1Mo1/TiO2　catalyst,　which　has　the　lowest　Ni-Ni　coordination　number.　Combined　with　catalyst　characterization,　these　findings　elucidate　a　Mo-induced　“Ni　coordination　environment”-directed　reaction　pathway:　the　superb　hydrodeoxygenation　activity　and　selectivity　of　Ni1Mo1/TiO2　stem　from　its　abundant　NiMo　interfacial　sites,　where　Mo-induced　oxygen　vacancies　synergize　with　adjacent　Ni　sites　to　facilitate　the　adsorption　of　O-containing　groups　and　subsequent　C-O　bond　cleavage.　©　2025　American　Chemical　Society.

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[ 1 ] [Fang J.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 2 ] [Sun W.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 3 ] [Huang K.]National Engineering Research Center of Chemical Fertilizer Catalyst (NERC−CFC), College of Chemical Engineering, Fuzhou University, Fujian, Fuzhou, 350002, China
[ 4 ] [Ge X.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 5 ] [Chen W.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 6 ] [Qian G.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 7 ] [Cao Y.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 8 ] [Zeng J.]Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, 201204, China
[ 9 ] [Ma J.]Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, 201204, China
[ 10 ] [Zhou X.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 11 ] [Duan X.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 12 ] [Zhang J.]State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China
[ 13 ] [Jiang L.]National Engineering Research Center of Chemical Fertilizer Catalyst (NERC−CFC), College of Chemical Engineering, Fuzhou University, Fujian, Fuzhou, 350002, China

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Industrial and Engineering Chemistry Research

ISSN： 0888-5885

Year： 2025

3 . 8 0 0

JCR@2023

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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