Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB

Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu (), Nanxi Miao, Tomofumi Tada and Hideo Hosono ()
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Junjie Wang: Northwestern Polytechnical University
Tian-Nan Ye: Tokyo Institute of Technology
Yutong Gong: Tokyo Institute of Technology
Jiazhen Wu: Tokyo Institute of Technology
Nanxi Miao: Northwestern Polytechnical University
Tomofumi Tada: Tokyo Institute of Technology
Hideo Hosono: Tokyo Institute of Technology

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: Abstract Mn+1AXn phases are a large family of compounds that have been limited, so far, to carbides and nitrides. Here we report the prediction of a compound, Ti2InB2, a stable boron-based ternary phase in the Ti-In-B system, using a computational structure search strategy. This predicted Ti2InB2 compound is successfully synthesized using a solid-state reaction route and its space group is confirmed as P $$\bar 6$$ 6 ¯ m2 (No. 187), which is in fact a hexagonal subgroup of P63/mmc (No. 194), the symmetry group of conventional Mn+1AXn phases. Moreover, a strategy for the synthesis of MXenes from Mn+1AXn phases is applied, and a layered boride, TiB, is obtained by the removal of the indium layer through dealloying of the parent Ti2InB2 at high temperature under a high vacuum. We theoretically demonstrate that the TiB single layer exhibits superior potential as an anode material for Li/Na ion batteries than conventional carbide MXenes such as Ti3C2.

Date: 2019
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DOI: 10.1038/s41467-019-10297-8

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