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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 |
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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. |
doi_str_mv | 10.1088/2053-1583/ad71dd |
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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.</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. All rights, including for text and data mining, AI training, and similar technologies, are reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c163t-8dd4c2ef55f84234b08819375767211f4eb0da23740cbc31d09acb6927ce9fb3</cites><orcidid>0000-0001-8335-9219 ; 0000-0003-4121-0090 ; 0000-0002-4404-5046 ; 0009-0000-6304-7816</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Lizzette C Lim, Hermina</creatorcontrib><creatorcontrib>Tobias, Ela T</creatorcontrib><creatorcontrib>Chen, Guan-Yu</creatorcontrib><creatorcontrib>Lu, Yen-Lin</creatorcontrib><creatorcontrib>Santos-Putungan, Alexandra B</creatorcontrib><creatorcontrib>Abraham B Padama, Allan</creatorcontrib><creatorcontrib>Lin, Shi-Hsin</creatorcontrib><creatorcontrib>Barayang Putungan, Darwin</creatorcontrib><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</title><title>2d materials</title><addtitle>2DM</addtitle><addtitle>2D Mater</addtitle><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.</description><subject>2D Janus MXY</subject><subject>2D materials</subject><subject>density functional theory</subject><subject>hydrogen evolution reaction</subject><subject>piezoelectricity</subject><subject>piezoelectrocatalyst</subject><issn>2053-1583</issn><issn>2053-1583</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp1kTtPwzAUhSMEEgjYGe8IUgJ2nFdBDKjiKSqGdkAskWNfU6M0jmy3KPxL_hFJWyEWpnt0dc43nBMEJ5ScU1IUFzFJWUTTgl1wmVMpd4KD39fuH70fHDv3QQihecYSmh0E37NPE0m9wMZp0_AannizdDB5nSGcTuAaHlQIb_YKXns9DWGKZ9Bq_DJYo_DWCO553TnvLoGDMIvW4nxgrRB0s0Ln9Tv3PRmMAu0dbGONFiG4rvFzdNqBQu50pWvtu3Br0QJaU3Orv9b5EHgjYd5Ja96xAVyZernmWuRiLYaz6gFHwZ7itcPj7T0MZne3s_FD9Pxy_zi-eY4EzZiPCikTEaNKU1UkMUuqvkc6YnmaZ3lMqUqwIpLHLE-IqASjkoy4qLJRnAscqYodBmSDFdY4Z1GVrdULbruSknIYpRxaL4fWy80ofSTcRLRpyw-ztH3f7n_7D1KBknY</recordid><startdate>20241001</startdate><enddate>20241001</enddate><creator>Lizzette C Lim, Hermina</creator><creator>Tobias, Ela T</creator><creator>Chen, Guan-Yu</creator><creator>Lu, Yen-Lin</creator><creator>Santos-Putungan, Alexandra B</creator><creator>Abraham B Padama, Allan</creator><creator>Lin, Shi-Hsin</creator><creator>Barayang Putungan, Darwin</creator><general>IOP Publishing</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-8335-9219</orcidid><orcidid>https://orcid.org/0000-0003-4121-0090</orcidid><orcidid>https://orcid.org/0000-0002-4404-5046</orcidid><orcidid>https://orcid.org/0009-0000-6304-7816</orcidid></search><sort><creationdate>20241001</creationdate><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</title><author>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</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c163t-8dd4c2ef55f84234b08819375767211f4eb0da23740cbc31d09acb6927ce9fb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>2D Janus MXY</topic><topic>2D materials</topic><topic>density functional theory</topic><topic>hydrogen evolution reaction</topic><topic>piezoelectricity</topic><topic>piezoelectrocatalyst</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lizzette C Lim, Hermina</creatorcontrib><creatorcontrib>Tobias, Ela T</creatorcontrib><creatorcontrib>Chen, Guan-Yu</creatorcontrib><creatorcontrib>Lu, Yen-Lin</creatorcontrib><creatorcontrib>Santos-Putungan, Alexandra B</creatorcontrib><creatorcontrib>Abraham B Padama, Allan</creatorcontrib><creatorcontrib>Lin, Shi-Hsin</creatorcontrib><creatorcontrib>Barayang Putungan, Darwin</creatorcontrib><collection>CrossRef</collection><jtitle>2d materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lizzette C Lim, Hermina</au><au>Tobias, Ela T</au><au>Chen, Guan-Yu</au><au>Lu, Yen-Lin</au><au>Santos-Putungan, Alexandra B</au><au>Abraham B Padama, Allan</au><au>Lin, Shi-Hsin</au><au>Barayang Putungan, Darwin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>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</atitle><jtitle>2d materials</jtitle><stitle>2DM</stitle><addtitle>2D Mater</addtitle><date>2024-10-01</date><risdate>2024</risdate><volume>11</volume><issue>4</issue><spage>45018</spage><pages>45018-</pages><issn>2053-1583</issn><eissn>2053-1583</eissn><abstract>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.</abstract><pub>IOP Publishing</pub><doi>10.1088/2053-1583/ad71dd</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0001-8335-9219</orcidid><orcidid>https://orcid.org/0000-0003-4121-0090</orcidid><orcidid>https://orcid.org/0000-0002-4404-5046</orcidid><orcidid>https://orcid.org/0009-0000-6304-7816</orcidid></addata></record> |
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subjects | 2D Janus MXY 2D materials 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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