Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo 2 C in Oxygen-Rich Environments

Likith, S. R.  J.; Farberow, C. A.; Manna, S.; Abdulslam, A.; Stevanovi?, V.; Ruddy, D. A.; Schaidle, J. A.; Robichaud, D. J.; Ciobanu, C. V.

doi:10.1021/acs.jpcc.7b11110

Title: Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo ₂ C in Oxygen-Rich Environments

Journal Article · Wed Dec 20 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b11110· OSTI ID:1424896

Likith, S. R. J. ^[1]; Farberow, C. A. ^[2]; Manna, S. ^[1]; Abdulslam, A. ^[1]; Stevanovi?, V. ^[3];

^[2]; Schaidle, J. A. ^[2]; Robichaud, D. J. ^[2];

^[1]

Colorado School of Mines, Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Molybdenum carbide (Mo₂C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals. Oxygen deposited during deoxygenation reactions may alter the carbide structure, leading to the formation of oxycarbides, which can determine changes in catalytic activity or selectivity. Despite emerging spectroscopic evidence of bulk oxycarbides, so far there have been no reports of their precise atomic structure or their relative stability with respect to orthorhombic Mo₂C. This knowledge is essential for assessing the catalytic properties of molybdenum (oxy)carbides for CFP. In this article, we use density functional theory (DFT) calculations to (a) describe the thermodynamic stability of surface and subsurface configurations of oxygen and carbon atoms for a commonly studied Mo-terminated surface of orthorhombic Mo₂C and (b) determine atomic structures for oxycarbides with a Mo:C ratio of 2:1. The surface calculations suggest that oxygen atoms are not stable under the top Mo layer of the Mo₂C(100) surface. Coupling DFT calculations with a polymorph sampling method, we determine (Mo₂C)_xO_y oxycarbide structures for a wide range of oxygen compositions. Oxycarbides with lower oxygen content (y/x = 2) adopt layered structures reminiscent of the parent carbide phase, with flat Mo layers separated by layers of oxygen and carbon; for higher oxygen content, our results suggest the formation of amorphous phases, as the atomic layers lose their planarity with increasing oxygen content. We characterize the oxidation states of Mo in the oxycarbide structures determined computationally, and simulate their X-ray diffraction (XRD) patterns in order to facilitate comparisons with experiments. Our study may provide a platform for large-scale investigations of the catalytic properties of oxycarbides and their surfaces and for tailoring the catalytic properties for different desired reactions.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1424896

Report Number(s):: NREL/JA-5100-71055; TRN: US1801960

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 2; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
amorphous carbon
carbides
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density functional theory
metal nanoparticles
molybdenum
oxygen
surface properties
thermodynamic stability
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Title: Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo 2 C in Oxygen-Rich Environments

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Title: Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo ₂ C in Oxygen-Rich Environments