Next Article in Journal
Characterization of a Metagenome-Derived β-Glucosidase and Its Application in Conversion of Polydatin to Resveratrol
Next Article in Special Issue
Study of N2O Formation over Rh- and Pt-Based LNT Catalysts
Previous Article in Journal / Special Issue
Methanol Reforming over Cobalt Catalysts Prepared from Fumarate Precursors: TPD Investigation
Article Menu

Export Article

Open AccessArticle
Catalysts 2016, 6(3), 34; doi:10.3390/catal6030034

Charge Transfer Mechanism in Titanium-Doped Microporous Silica for Photocatalytic Water-Splitting Applications

1
Department of Chemistry, University of South Dakota, 414 E Clark Street, Vermillion, SD 57069, USA
2
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND 58108, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Michalis Konsolakis
Received: 30 November 2015 / Revised: 4 February 2016 / Accepted: 16 February 2016 / Published: 29 February 2016
(This article belongs to the Special Issue Surface Chemistry and Catalysis)
View Full-Text   |   Download PDF [4945 KB, uploaded 1 March 2016]   |  

Abstract

Solar energy conversion into chemical form is possible using artificial means. One example of a highly-efficient fuel is solar energy used to split water into oxygen and hydrogen. Efficient photocatalytic water-splitting remains an open challenge for researchers across the globe. Despite significant progress, several aspects of the reaction, including the charge transfer mechanism, are not fully clear. Density functional theory combined with density matrix equations of motion were used to identify and characterize the charge transfer mechanism involved in the dissociation of water. A simulated porous silica substrate, using periodic boundary conditions, with Ti4+ ions embedded on the inner pore wall was found to contain electron and hole trap states that could facilitate a chemical reaction. A trap state was located within the silica substrate that lengthened relaxation time, which may favor a chemical reaction. A chemical reaction would have to occur within the window of photoexcitation; therefore, the existence of a trapping state may encourage a chemical reaction. This provides evidence that the silica substrate plays an integral part in the electron/hole dynamics of the system, leading to the conclusion that both components (photoactive materials and support) of heterogeneous catalytic systems are important in optimization of catalytic efficiency. View Full-Text
Keywords: water-splitting; heterogeneous catalysis; charge transfer; DFT; non-adiabatic dynamics water-splitting; heterogeneous catalysis; charge transfer; DFT; non-adiabatic dynamics
Figures

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Sapp, W.; Koodali, R.; Kilin, D. Charge Transfer Mechanism in Titanium-Doped Microporous Silica for Photocatalytic Water-Splitting Applications. Catalysts 2016, 6, 34.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top