The search result changed since you submitted your search request. Documents might be displayed in a different sort order.
  • search hit 2 of 3
Back to Result List

Adsorption and photocatalytic splitting of water on graphitic carbon nitride

  • Graphitic carbon nitride, g-C₃N₄, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C₃N₄ by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H⁺ reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H₂ production O₂ evolution is only possible in the presence of oxidation cocatalysts.

Export metadata

Additional Services

Search Google Scholar Statistics
Metadaten
Author details:Jonas WirthGND, Rainer Neumann, Markus AntoniettiORCiDGND, Peter SaalfrankORCiDGND
DOI:https://doi.org/10.1039/c4cp02021a
ISSN:1463-9076
ISSN:1463-9084
Title of parent work (English):physical chemistry, chemical physics : PCCP
Subtitle (English):a combined first principles and semiempirical study
Publication type:Article
Language:English
Date of first publication:2014/06/25
Publication year:2014
Publishing institution:Universität Potsdam
Release date:2015/04/28
Tag:augmented-wave method; hydrogen; initio molecular-dynamics; oxidation; photooxidation; reduction; simulations; tight-binding; transition; visible-light
Volume:2014
Issue:16
Number of pages:10
First page:15917
Last Page:15926
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
DDC classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer review:Referiert
Publishing method:Open Access
Grantor:RSC
License (English):License LogoCreative Commons - Namensnennung 3.0 Unported
External remark:Zweitveröffentlichung als Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 172
Accept ✔
This website uses technically necessary session cookies. By continuing to use the website, you agree to this. You can find our privacy policy here.