DC Field | Value | Language |
---|---|---|
dc.contributor.author | Singh, Yashpal | ko |
dc.contributor.author | Back, Seoin | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2018-11-12T04:53:46Z | - |
dc.date.available | 2018-11-12T04:53:46Z | - |
dc.date.created | 2018-10-29 | - |
dc.date.created | 2018-10-29 | - |
dc.date.issued | 2018-08 | - |
dc.identifier.citation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.32, pp.21095 - 21104 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10203/246593 | - |
dc.description.abstract | Novel 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.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | FUNCTIONALIZED GRAPHITIC MATERIALS | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | FUEL-CELLS | - |
dc.subject | ENERGY-CONVERSION | - |
dc.subject | DOUBLE HYDROXIDE | - |
dc.subject | WATER OXIDATION | - |
dc.subject | DOPED GRAPHENE | - |
dc.subject | 1ST-PRINCIPLES CALCULATIONS | - |
dc.subject | CARBON NANOMATERIALS | - |
dc.subject | CATALYSTS | - |
dc.title | Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts | - |
dc.type | Article | - |
dc.identifier.wosid | 000447367900035 | - |
dc.identifier.scopusid | 2-s2.0-85052122772 | - |
dc.type.rims | ART | - |
dc.citation.volume | 20 | - |
dc.citation.issue | 32 | - |
dc.citation.beginningpage | 21095 | - |
dc.citation.endingpage | 21104 | - |
dc.citation.publicationname | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1039/c8cp03130d | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Singh, Yashpal | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | FUNCTIONALIZED GRAPHITIC MATERIALS | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | FUEL-CELLS | - |
dc.subject.keywordPlus | ENERGY-CONVERSION | - |
dc.subject.keywordPlus | DOUBLE HYDROXIDE | - |
dc.subject.keywordPlus | WATER OXIDATION | - |
dc.subject.keywordPlus | DOPED GRAPHENE | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES CALCULATIONS | - |
dc.subject.keywordPlus | CARBON NANOMATERIALS | - |
dc.subject.keywordPlus | CATALYSTS | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.