biostudies-literatureLin ZU.S. Department of EnergySan Diego Supercomputer CenterUniversity of South CarolinaBasic Energy SciencesTexas advanced Computing CenterPacific Northwest National LaboratoryNational Science Foundation367-379https://www.ebi.ac.uk/biostudies/studies/S-EPMC8889611biostudies-literatureUnknown2(2)Controlled C-O bond scission is an important step for upgrading glycerol, a major byproduct from the continuously increasing biodiesel production. Transition metal nitride catalysts have been identified as promising hydrodeoxygenation (HDO) catalysts, but fundamental understanding regarding the active sites of the catalysts and reaction mechanism remains unclear. This work demonstrates a fundamental surface science study of Mo<sub>2</sub>N and Cu/Mo<sub>2</sub>N for the selective HDO reaction of glycerol, using a combination of model surface experiments and first-principles calculations. Temperature-programmed desorption (TPD) experiments showed that clean Mo<sub>2</sub>N cleaved two or three C-O bonds of glycerol to produce allyl alcohol, propanal, and propylene. The addition of Cu to Mo<JACS AuUnraveling Unique Surface Chemistry of Transition Metal Nitrides in Controlling Selective C-O Bond Scission Pathways of Glycerol.PMC8889611DE-AC02-05CH11231TG-CTS090100DE-FG02-13ER16381CHE-156596451711TG- CTS090100Chen JGHeyden AAmmal SCDenny SRRykov SAYou KELin ZfalseUnraveling Unique Surface Chemistry of Transition Metal Nitrides in Controlling Selective C-O Bond Scission Pathways of Glycerol.Controlled C-O bond scission is an important step for upgrading glycerol, a major byproduct from the continuously increasing biodiesel production. Transition metal nitride catalysts have been identified as promising hydrodeoxygenation (HDO) catalysts, but fundamental understanding regarding the active sites of the catalysts and reaction mechanism remains unclear. This work demonstrates a fundamental surface science study of Mo<sub>2</sub>N and Cu/Mo<sub>2</sub>N for the selective HDO reaction of glycerol, using a combination of model surface experiments and first-principles calculations. Temperature-programmed desorption (TPD) experiments showed that clean Mo<sub>2</sub>N cleaved two or three C-O bonds of glycerol to produce allyl alcohol, propanal, and propylene. The addition of Cu to Mo<2022-01-01T00:00:00Z2022 Feb2025-04-18T16:36:00.879Z2025-04-07T03:57:52.541ZS-EPMC88896113525298710.1021/jacsau.1c00403