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Materials Data on CoMoP by Materials Project

CoMoP is Matlockite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo2+ is bonded to five equivalent P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent MoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent MoP5 trigonal bipyramids. There are a spread of Mo–P bond distances ranging from 2.38–2.63 Å. Co1+ is bonded to four equivalent P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent MoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent MoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.32 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Mo2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗

Kinetics of simultaneous hydrodesulfurization and hydrodenitrogenation reactions using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3

Hydrodesulfurization (HDS) is a key reaction to achieve diesel production at the specified low sulfur levels and is highly affected by a competing reaction involving nitrogen removal through hydrodenitrogenation (HDN). This work evaluated kinetic parameters of simultaneous reactions of HDS of dibenzothiophene (DBT) and HDN of quinoline (Q) using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3 catalysts under operational conditions that allow a wide range of reagent conversions. Estimated parameters were evaluated using rigorous statistical 2 analysis. Good fits for the evaluated experimental data were provided by both power-law and Langmuir-Hinshelwood models. Further, turnover frequency values highlight adsorption and competition effects between nitrogen-containing compounds and sulfur-containing compounds. NiMoP catalyst showed higher hydrogenating power than CoMoP, with larger absolute value of the estimated adsorption enthalpy (-120 kJ.mol -1 for NiMoP and -75 kJ.mol -1 for CoMoP), suggesting strong adsorption of nitrogen compounds. A catalyst with more hydrogenating power is also more capable of performing both HDN and HDS reactions simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗