Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

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dc.contributor.authorSingh, Yashpalko
dc.contributor.authorBack, Seoinko
dc.contributor.authorJung, Yousungko
dc.date.accessioned2018-11-12T04:53:46Z-
dc.date.available2018-11-12T04:53:46Z-
dc.date.created2018-10-29-
dc.date.created2018-10-29-
dc.date.issued2018-08-
dc.identifier.citationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.32, pp.21095 - 21104-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10203/246593-
dc.description.abstractNovel monolayer-boron (borophene) is a recent addition to the family of 2D materials. In particular, full surface hydrogenation of triangular borophene (borophane (BH)) to passivate empty p orbitals in boron is identified as producing a new stable 2D material that possesses direction-dependent Dirac cones similar to graphene. By a series of density functional theory (DFT) computations, we investigated the potential of single transition metal atoms supported on borophane with vacancies (the TM-BH system) as an efficient ORR/OER electrocatalyst for applications in renewable energy technologies. In TM-BH systems, the coupling of d-orbitals of the TM dopant with the p-orbitals of surrounding boron atoms results in an increase in the density of states near the Fermi-level generating active sites to facilitate the ORR/OER via an efficient four-electron transfer mechanism. Among the considered TM-BH systems, Fe-BH and Rh-BH were found to be promising ORR electrocatalysts with overpotentials (eta(ORR)) of 0.43 V and 0.47 V, respectively, whereas, for the OER, Rh-BH with 0.24 V has the smallest eta(OER) value followed by Co-BH (0.37 V), under the equilibrium electrode potential. These eta(ORR) and eta(OER) values indicate higher activities than the current most active ORR (Pt(111) (0.63 V)) and OER (rutile-type RuO2 (0.37 V)) electrocatalysts.-
dc.languageEnglish-
dc.publisherROYAL SOC CHEMISTRY-
dc.subjectFUNCTIONALIZED GRAPHITIC MATERIALS-
dc.subjectAUGMENTED-WAVE METHOD-
dc.subjectFUEL-CELLS-
dc.subjectENERGY-CONVERSION-
dc.subjectDOUBLE HYDROXIDE-
dc.subjectWATER OXIDATION-
dc.subjectDOPED GRAPHENE-
dc.subject1ST-PRINCIPLES CALCULATIONS-
dc.subjectCARBON NANOMATERIALS-
dc.subjectCATALYSTS-
dc.titleComputational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts-
dc.typeArticle-
dc.identifier.wosid000447367900035-
dc.identifier.scopusid2-s2.0-85052122772-
dc.type.rimsART-
dc.citation.volume20-
dc.citation.issue32-
dc.citation.beginningpage21095-
dc.citation.endingpage21104-
dc.citation.publicationnamePHYSICAL CHEMISTRY CHEMICAL PHYSICS-
dc.identifier.doi10.1039/c8cp03130d-
dc.contributor.localauthorJung, Yousung-
dc.contributor.nonIdAuthorSingh, Yashpal-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordPlusFUNCTIONALIZED GRAPHITIC MATERIALS-
dc.subject.keywordPlusAUGMENTED-WAVE METHOD-
dc.subject.keywordPlusFUEL-CELLS-
dc.subject.keywordPlusENERGY-CONVERSION-
dc.subject.keywordPlusDOUBLE HYDROXIDE-
dc.subject.keywordPlusWATER OXIDATION-
dc.subject.keywordPlusDOPED GRAPHENE-
dc.subject.keywordPlus1ST-PRINCIPLES CALCULATIONS-
dc.subject.keywordPlusCARBON NANOMATERIALS-
dc.subject.keywordPlusCATALYSTS-
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