Loading…

Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations

MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with...

Full description

Saved in:
Bibliographic Details
Published in:ACS applied materials & interfaces 2021-11, Vol.13 (44), p.52508-52518
Main Authors: Kan, Dongxiao, Wang, Dashuai, Cheng, Yingjie, Lian, Ruqian, Sun, Bo, Chen, Kaiyun, Huo, Wangtu, Wang, Yizhan, Chen, Gang, Wei, Yingjin
Format: Article
Language:English
Subjects:
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83
cites cdi_FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83
container_end_page 52518
container_issue 44
container_start_page 52508
container_title ACS applied materials & interfaces
container_volume 13
creator Kan, Dongxiao
Wang, Dashuai
Cheng, Yingjie
Lian, Ruqian
Sun, Bo
Chen, Kaiyun
Huo, Wangtu
Wang, Yizhan
Chen, Gang
Wei, Yingjin
description MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with F-terminated MXenes. According to the first-principles calculations of this work, the failure of using O-terminated MXenes as substrates is due to the low charge density around Pt and C, which weakens the catalytic activity of Pt. By adjusting the electronic structure of M2C using a second submetal with a lower work function than M, 18 potential bifunctional Pt SACs are constructed based on O-terminated bimetal MXenes. After further consideration of some important practical application factors such as overpotential, solvation effect, and reaction barriers, only four of them, i.e., Cr2Nb2C3O2-VO-Pt, Cr2Ta2C3O2-VO-Pt, Cr2NbC2O2-VO-Pt, and Cr2TaC2O2-VO-Pt, are screened as bifunctional oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalysts. All of these screened SACs are originated from Cr-based MXenes, implying the significance of Cr-based MXenes in designing bifunctional Pt SACs.
doi_str_mv 10.1021/acsami.1c12893
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2587006306</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2587006306</sourcerecordid><originalsourceid>FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83</originalsourceid><addsrcrecordid>eNp1kE9Lw0AQxRdRUKtXz3sUIXX_JE1y1Fr_gFKpCt7CZJ3IymZTdzaH3jz4BfyKfhJTKt6EgRke782DH2NHUoylUPIUDEFrx9JIVZR6i-3JMk2TQmVq--9O0122T_QmxEQrke2xzwsk--qtf-Vdw2dNY41FH_m5bXpvou08OD5fLE7nswW_j_xhcDpMzmLX8ilEcCuKxM-B8IV3ns-_P74eMbTWQxyUu2f0SLxe8UsbKCb3wXpjl27QpuBM72DdQAdspwFHePi7R-zpcvY4vU5u51c307PbBLTIY5LmQqUosrQpJ4WoUU90gbUCbbR-MQgqhbKpZV7mmOWTQme1yKU0RkANmTGFHrHjzd9l6N57pFi1lgw6Bx67niqVFfmazDAjNt5YTeiIAjbVMtgWwqqSolrjrja4q1_cQ-BkExj06q3rwwCO_jP_AI9Sg_U</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2587006306</pqid></control><display><type>article</type><title>Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Kan, Dongxiao ; Wang, Dashuai ; Cheng, Yingjie ; Lian, Ruqian ; Sun, Bo ; Chen, Kaiyun ; Huo, Wangtu ; Wang, Yizhan ; Chen, Gang ; Wei, Yingjin</creator><creatorcontrib>Kan, Dongxiao ; Wang, Dashuai ; Cheng, Yingjie ; Lian, Ruqian ; Sun, Bo ; Chen, Kaiyun ; Huo, Wangtu ; Wang, Yizhan ; Chen, Gang ; Wei, Yingjin</creatorcontrib><description>MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with F-terminated MXenes. According to the first-principles calculations of this work, the failure of using O-terminated MXenes as substrates is due to the low charge density around Pt and C, which weakens the catalytic activity of Pt. By adjusting the electronic structure of M2C using a second submetal with a lower work function than M, 18 potential bifunctional Pt SACs are constructed based on O-terminated bimetal MXenes. After further consideration of some important practical application factors such as overpotential, solvation effect, and reaction barriers, only four of them, i.e., Cr2Nb2C3O2-VO-Pt, Cr2Ta2C3O2-VO-Pt, Cr2NbC2O2-VO-Pt, and Cr2TaC2O2-VO-Pt, are screened as bifunctional oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalysts. All of these screened SACs are originated from Cr-based MXenes, implying the significance of Cr-based MXenes in designing bifunctional Pt SACs.</description><identifier>ISSN: 1944-8244</identifier><identifier>EISSN: 1944-8252</identifier><identifier>DOI: 10.1021/acsami.1c12893</identifier><language>eng</language><publisher>American Chemical Society</publisher><subject>Energy, Environmental, and Catalysis Applications</subject><ispartof>ACS applied materials &amp; interfaces, 2021-11, Vol.13 (44), p.52508-52518</ispartof><rights>2021 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83</citedby><cites>FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83</cites><orcidid>0000-0003-0464-6610 ; 0000-0002-9375-9272</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>Kan, Dongxiao</creatorcontrib><creatorcontrib>Wang, Dashuai</creatorcontrib><creatorcontrib>Cheng, Yingjie</creatorcontrib><creatorcontrib>Lian, Ruqian</creatorcontrib><creatorcontrib>Sun, Bo</creatorcontrib><creatorcontrib>Chen, Kaiyun</creatorcontrib><creatorcontrib>Huo, Wangtu</creatorcontrib><creatorcontrib>Wang, Yizhan</creatorcontrib><creatorcontrib>Chen, Gang</creatorcontrib><creatorcontrib>Wei, Yingjin</creatorcontrib><title>Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations</title><title>ACS applied materials &amp; interfaces</title><addtitle>ACS Appl. Mater. Interfaces</addtitle><description>MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with F-terminated MXenes. According to the first-principles calculations of this work, the failure of using O-terminated MXenes as substrates is due to the low charge density around Pt and C, which weakens the catalytic activity of Pt. By adjusting the electronic structure of M2C using a second submetal with a lower work function than M, 18 potential bifunctional Pt SACs are constructed based on O-terminated bimetal MXenes. After further consideration of some important practical application factors such as overpotential, solvation effect, and reaction barriers, only four of them, i.e., Cr2Nb2C3O2-VO-Pt, Cr2Ta2C3O2-VO-Pt, Cr2NbC2O2-VO-Pt, and Cr2TaC2O2-VO-Pt, are screened as bifunctional oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalysts. All of these screened SACs are originated from Cr-based MXenes, implying the significance of Cr-based MXenes in designing bifunctional Pt SACs.</description><subject>Energy, Environmental, and Catalysis Applications</subject><issn>1944-8244</issn><issn>1944-8252</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp1kE9Lw0AQxRdRUKtXz3sUIXX_JE1y1Fr_gFKpCt7CZJ3IymZTdzaH3jz4BfyKfhJTKt6EgRke782DH2NHUoylUPIUDEFrx9JIVZR6i-3JMk2TQmVq--9O0122T_QmxEQrke2xzwsk--qtf-Vdw2dNY41FH_m5bXpvou08OD5fLE7nswW_j_xhcDpMzmLX8ilEcCuKxM-B8IV3ns-_P74eMbTWQxyUu2f0SLxe8UsbKCb3wXpjl27QpuBM72DdQAdspwFHePi7R-zpcvY4vU5u51c307PbBLTIY5LmQqUosrQpJ4WoUU90gbUCbbR-MQgqhbKpZV7mmOWTQme1yKU0RkANmTGFHrHjzd9l6N57pFi1lgw6Bx67niqVFfmazDAjNt5YTeiIAjbVMtgWwqqSolrjrja4q1_cQ-BkExj06q3rwwCO_jP_AI9Sg_U</recordid><startdate>20211110</startdate><enddate>20211110</enddate><creator>Kan, Dongxiao</creator><creator>Wang, Dashuai</creator><creator>Cheng, Yingjie</creator><creator>Lian, Ruqian</creator><creator>Sun, Bo</creator><creator>Chen, Kaiyun</creator><creator>Huo, Wangtu</creator><creator>Wang, Yizhan</creator><creator>Chen, Gang</creator><creator>Wei, Yingjin</creator><general>American Chemical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-0464-6610</orcidid><orcidid>https://orcid.org/0000-0002-9375-9272</orcidid></search><sort><creationdate>20211110</creationdate><title>Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations</title><author>Kan, Dongxiao ; Wang, Dashuai ; Cheng, Yingjie ; Lian, Ruqian ; Sun, Bo ; Chen, Kaiyun ; Huo, Wangtu ; Wang, Yizhan ; Chen, Gang ; Wei, Yingjin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Energy, Environmental, and Catalysis Applications</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kan, Dongxiao</creatorcontrib><creatorcontrib>Wang, Dashuai</creatorcontrib><creatorcontrib>Cheng, Yingjie</creatorcontrib><creatorcontrib>Lian, Ruqian</creatorcontrib><creatorcontrib>Sun, Bo</creatorcontrib><creatorcontrib>Chen, Kaiyun</creatorcontrib><creatorcontrib>Huo, Wangtu</creatorcontrib><creatorcontrib>Wang, Yizhan</creatorcontrib><creatorcontrib>Chen, Gang</creatorcontrib><creatorcontrib>Wei, Yingjin</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>ACS applied materials &amp; interfaces</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kan, Dongxiao</au><au>Wang, Dashuai</au><au>Cheng, Yingjie</au><au>Lian, Ruqian</au><au>Sun, Bo</au><au>Chen, Kaiyun</au><au>Huo, Wangtu</au><au>Wang, Yizhan</au><au>Chen, Gang</au><au>Wei, Yingjin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations</atitle><jtitle>ACS applied materials &amp; interfaces</jtitle><addtitle>ACS Appl. Mater. Interfaces</addtitle><date>2021-11-10</date><risdate>2021</risdate><volume>13</volume><issue>44</issue><spage>52508</spage><epage>52518</epage><pages>52508-52518</pages><issn>1944-8244</issn><eissn>1944-8252</eissn><abstract>MXenes have been used as substrate materials for single-atom catalysts (SACs) due to their unique two-dimensional (2D) structure, high surface area, and high electronic conductivity. Oxygen is the primary terminating group of MXenes; however, all of the reported Pt SACs till now are fabricated with F-terminated MXenes. According to the first-principles calculations of this work, the failure of using O-terminated MXenes as substrates is due to the low charge density around Pt and C, which weakens the catalytic activity of Pt. By adjusting the electronic structure of M2C using a second submetal with a lower work function than M, 18 potential bifunctional Pt SACs are constructed based on O-terminated bimetal MXenes. After further consideration of some important practical application factors such as overpotential, solvation effect, and reaction barriers, only four of them, i.e., Cr2Nb2C3O2-VO-Pt, Cr2Ta2C3O2-VO-Pt, Cr2NbC2O2-VO-Pt, and Cr2TaC2O2-VO-Pt, are screened as bifunctional oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalysts. All of these screened SACs are originated from Cr-based MXenes, implying the significance of Cr-based MXenes in designing bifunctional Pt SACs.</abstract><pub>American Chemical Society</pub><doi>10.1021/acsami.1c12893</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-0464-6610</orcidid><orcidid>https://orcid.org/0000-0002-9375-9272</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 1944-8244
ispartof ACS applied materials & interfaces, 2021-11, Vol.13 (44), p.52508-52518
issn 1944-8244
1944-8252
language eng
recordid cdi_proquest_miscellaneous_2587006306
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Energy, Environmental, and Catalysis Applications
title Designing of Efficient Bifunctional ORR/OER Pt Single-Atom Catalysts Based on O‑Terminated MXenes by First-Principles Calculations
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-24T22%3A12%3A04IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Designing%20of%20Efficient%20Bifunctional%20ORR/OER%20Pt%20Single-Atom%20Catalysts%20Based%20on%20O%E2%80%91Terminated%20MXenes%20by%20First-Principles%20Calculations&rft.jtitle=ACS%20applied%20materials%20&%20interfaces&rft.au=Kan,%20Dongxiao&rft.date=2021-11-10&rft.volume=13&rft.issue=44&rft.spage=52508&rft.epage=52518&rft.pages=52508-52518&rft.issn=1944-8244&rft.eissn=1944-8252&rft_id=info:doi/10.1021/acsami.1c12893&rft_dat=%3Cproquest_cross%3E2587006306%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a307t-47024e054f9680be3638eb2a3c33dcea24a9fb1797e576835b0711cc0aba5cc83%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2587006306&rft_id=info:pmid/&rfr_iscdi=true