Unconventional Self-Reconstructed Trimer-like Metal Zigzag Edge of 1T-Phase Transition Metal Dichalcogenides
1State Key Lab of Superhard Materials, College of Physics, Jilin University, Changchun 130012, P. R. China.
Abstract:
Undercoordination-induced slight bond contraction of the pristine edge is a conventional edge self-reconstructed pattern in two-dimensional materials that generally cannot drive the edge into its ground state. Despite reports of unconventional edge self-reconstructed patterns of 1H-phase transition metal dichalcogenides (TMDCs), there have been no reports of sister 1T-phase TMDCs. Here, we predict an unconventional (2 × 1) edge self-reconstructed pattern for 1T-TMDCs by considering 1T-TiTe2. A novel self-reconstructed trimer-like metal zigzag edge (TMZ edge) with one-dimensional metal atomic chains and Ti3 trimers is uncovered. Its metal triatomic 3d orbital coupling leads to Ti3 trimerization. This TMZ edge occurs in group IV, V, and X 1T-TMDCs and has an energetic advantage far beyond conventional bond contraction. The unique triatomic synergistic effect results in better catalysis of the hydrogen evolution reaction (HER) for the 1T-TMDCs than with commercial platinum-based catalysts. This study provides a new strategy for maximizing the HER catalytic efficiency of 1T-TMDCs by using atomic edge engineering.
More Related Videos
08:50Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
08:12Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
Related Concept Videos
02:37Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...