DataVXAdvanced MaterialsPaper
journal article·2019-04Open access

Edge Segregated Polymorphism in 2D Molybdenum Carbide

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

Advanced Materials· Volume 31· Issue 15
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Source abstract

Abstract

Abstract 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).
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Research context

Catalysis & surfaces

OpenAlex topics: Graphene research and applications · 2D Materials and Applications · MXene and MAX Phase Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 17543 Singapore

NUS Graduate School for Integrative Sciences and Engineering National University of Singapore 13 Centre for Life Sciences, #05‐01, 28 Medical Drive Singapore 117456 Singapore

Center for Nanophase Materials Sciences Oak Ridge National Laboratory Oak Ridge TN 37831 USA

Department of Materials Science and Engineering National University of Singapore 9 Engineering Drive 1 Singapore 117575 Singapore

Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak Ridge TN 37831 USA

School of Physical Sciences and CAS Centre for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Beijing 100049 China

Funding

Ministry of Education of the People's Republic of China · National Natural Science Foundation of China · U.S. Department of Energy

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