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Two-dimensional Janus MXTe (M = Hf, Zr; X = S, Se) piezoelectrocatalysts: a comprehensive investigation of its electronic, synthesis feasibility, electric polarization, and hydrogen evolution reaction activity

We computationally investigated potential piezoelectrocatalysts, two-dimensional (2D) Janus MXTe (M = Hf, Zr; X = S, Se). The structural and electronic properties, synthesis feasibility, piezoelectric properties, and hydrogen evolution reaction were calculated. Our results showed that these 2D Janus...

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Published in:2d materials 2024-10, Vol.11 (4), p.45018
Main Authors: Lizzette C Lim, Hermina, Tobias, Ela T, Chen, Guan-Yu, Lu, Yen-Lin, Santos-Putungan, Alexandra B, Abraham B Padama, Allan, Lin, Shi-Hsin, Barayang Putungan, Darwin
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container_issue 4
container_start_page 45018
container_title 2d materials
container_volume 11
creator Lizzette C Lim, Hermina
Tobias, Ela T
Chen, Guan-Yu
Lu, Yen-Lin
Santos-Putungan, Alexandra B
Abraham B Padama, Allan
Lin, Shi-Hsin
Barayang Putungan, Darwin
description We computationally investigated potential piezoelectrocatalysts, two-dimensional (2D) Janus MXTe (M = Hf, Zr; X = S, Se). The structural and electronic properties, synthesis feasibility, piezoelectric properties, and hydrogen evolution reaction were calculated. Our results showed that these 2D Janus MXTe are narrow-gap semiconductors, indicating great conductivity for electrocatalysis. The feasibility of synthesis was comparable to the already synthesized Janus materials. To exhibit a piezoelectrocatalytic effect, the material has to be piezoelectric and catalytically effective simultaneously. As the Janus structure breaks the centrosymmetry, the considered MXTe are intrinsically piezoelectric. We therefore calculated the dipole moments and the variation of out-of-plane polarization upon strain. The computed piezoelectric coefficient e 31 is within the same order of magnitude as that of other Janus 2D materials. Finally, although pristine 2D Janus MXTe were inert to hydrogen evolution reaction, incorporation of single-atom defects was found to boost hydrogen adsorption significantly. The catalytic efficacy can be further tuned by biaxial tensile strain, effectively controlling the Gibbs free energy of adsorption to be close to the thermoneutral value that is indicative of an excellent hydrogen evolution reaction activity, at least for ZrSTe Janus monolayer. In summary, this work proposed and comprehensively investigated a new class of possible piezoelectrocatalysts, 2D Janus materials, which is feasible to be synthesized, catalytically effective, and has great conductivity.
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The catalytic efficacy can be further tuned by biaxial tensile strain, effectively controlling the Gibbs free energy of adsorption to be close to the thermoneutral value that is indicative of an excellent hydrogen evolution reaction activity, at least for ZrSTe Janus monolayer. In summary, this work proposed and comprehensively investigated a new class of possible piezoelectrocatalysts, 2D Janus materials, which is feasible to be synthesized, catalytically effective, and has great conductivity.</description><identifier>ISSN: 2053-1583</identifier><identifier>EISSN: 2053-1583</identifier><identifier>DOI: 10.1088/2053-1583/ad71dd</identifier><language>eng</language><publisher>IOP Publishing</publisher><subject>2D Janus MXY ; 2D materials ; density functional theory ; hydrogen evolution reaction ; piezoelectricity ; piezoelectrocatalyst</subject><ispartof>2d materials, 2024-10, Vol.11 (4), p.45018</ispartof><rights>2024 IOP Publishing Ltd. 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density functional theory
hydrogen evolution reaction
piezoelectricity
piezoelectrocatalyst
title Two-dimensional Janus MXTe (M = Hf, Zr; X = S, Se) piezoelectrocatalysts: a comprehensive investigation of its electronic, synthesis feasibility, electric polarization, and hydrogen evolution reaction activity
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