uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Indian Inst Technol IIT Indore, Discipline Phys, Indore 453552, Madhya Pradesh, India.ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.ORCID iD: 0000-0003-1231-9994
2019 (English)In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 12, p. 8441-8448Article in journal (Refereed) Published
Abstract [en]

In the present work, we have envisaged the enhancement of hydrogen evolution reaction (HER) activity on stable Si2BN monolayer based on first-principles electronic structure calculations. Herein, we have performed the HER activities on the pristine Si2BN monolayer and various possible active sites on structural defects in the Si2BN monolayer. In addition to the pristine monolayer, we have thoroughly investigated the effect of functionalization and cofunctionalization on the Si2BN monolayer. The adsorption of the most important HER intermediate hydrogen on different possible active sites of Si2BN monolayer has been systematically studied for all the functionalization and cofunctionalization cases. We have determined the projected density of states, work functions, and optical absorption cross-section for all the pristine and doped systems. The charge distributions for all of the monolayer systems are determined along with the mapping of the reaction coordinate based on the hydrogen (H*) adsorption free energies (Delta G(H double dagger)(0)). Among all of the functionalized Si2BN monolayers, the C-doped monolayer has been emerged as the active most HER catalyst, whereas in the case of co-functionalization, C-P codoped Si2BN monolayer is the best candidate for HER mechanism.

Place, publisher, year, edition, pages
2019. Vol. 2, no 12, p. 8441-8448
Keywords [en]
Hydrogen evolution reaction, Si2BN monolayer, reaction coordinate mapping, electronic structure calculations, Co-functionalization effect
National Category
Condensed Matter Physics Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-402623DOI: 10.1021/acsaem.9b01292ISI: 000504953500013OAI: oai:DiVA.org:uu-402623DiVA, id: diva2:1386486
Available from: 2020-01-17 Created: 2020-01-17 Last updated: 2020-01-17Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Singh, DeobratChakraborty, SudipAhuja, Rajeev

Search in DiVA

By author/editor
Singh, DeobratChakraborty, SudipAhuja, Rajeev
By organisation
Materials Theory
Condensed Matter PhysicsTheoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 1 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf