Edge Segregated Polymorphism in 2D Molybdenum Carbide

Zhao, Xiaoxu; Sun, Weiwei; Geng, Dechao; Fu, Wei; Dan, Jiadong; Xie, Yu; Kent, Paul R.; Zhou, Wu; Pennycook, Stephen J.; Loh, Kian Ping

doi:10.1002/adma.201808343

Edge Segregated Polymorphism in 2D Molybdenum Carbide

Journal Article · Wed Feb 20 00:00:00 EST 2019 · Advanced Materials

DOI:https://doi.org/10.1002/adma.201808343· OSTI ID:1509533

Zhao, Xiaoxu ^[1]; ^[2]; Geng, Dechao ^[1]; Fu, Wei ^[1]; Dan, Jiadong ^[1]; Xie, Yu ^[2]; ^[2]; Zhou, Wu ^[3]; Pennycook, Stephen J. ^[1]; Loh, Kian Ping ^[1]

National Univ. of Singapore (Singapore)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Chinese Academy of Sciences (CAS), Beijing (China)

Molybdenum carbide (Mo₂C), a class of unterminated MXene, is endowed with rich polymorph chemistry, but the growth conditions of the various polymorphs are not understood. Other than the most commonly observed T-phase Mo₂C, little is known about other phases. Here, Mo₂C crystals are successfully grown consisting of mixed polymorphs and polytypes via a diffusion-mediated mechanism, using liquid copper as the diffusion barrier between the elemental precursors of Mo and C. By controlling the thickness of the copper diffusion barrier layer, the crystal growth can be controlled between a highly uniform AA-stacked T-phase Mo₂C and a “wedding cake” like Mo₂C crystal with spatially delineated zone in which the Bernal-stacked Mo₂C predominate. The atomic structures, as well as the transformations between distinct stackings, are simulated and analyzed using density functional theory (DFT)-based calculations. Bernal-stacked Mo₂C has a d band closer to the Fermi energy, leading to a promising performance in catalysis as verified in hydrogen evolution reaction (HER).

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); LBNL Materials Project; Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1509533

Alternate ID(s):: OSTI ID: 1542885
OSTI ID: 1495241

Journal Information:: Advanced Materials, Journal Name: Advanced Materials Journal Issue: 15 Vol. 31; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Edge Segregated Polymorphism in 2D Molybdenum Carbide

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