Issue 17, 2014

The electronic structure of silver orthophosphate: experiment and theory

Abstract

Since the original discovery of the water-splitting activity of silver orthophosphate (Ag3PO4), considerable effort has been devoted to improving its photocatalytic activity and stability through morphology control and the design of multi-component electrode systems. Relatively little attention, however, has been paid to understanding the fundamental electronic properties of this material. Using X-ray photoelectron spectroscopy and hybrid density functional theory (DFT) calculations, we have studied the electronic structure of Ag3PO4. Our results indicate that hybrid DFT calculations closely reproduce the structural, electronic, and optical properties of Ag3PO4. From further analysis of the experimental and theoretical electronic structure data we have constructed a revised molecular orbital diagram for Ag3PO4 that highlights the strong covalent interactions formed in the tetrahedral PO4 structural units.

Graphical abstract: The electronic structure of silver orthophosphate: experiment and theory

Article information

Article type
Paper
Submitted
18 Oct 2013
Accepted
21 Nov 2013
First published
22 Nov 2013

J. Mater. Chem. A, 2014,2, 6092-6099

The electronic structure of silver orthophosphate: experiment and theory

J. M. Kahk, D. L. Sheridan, A. B. Kehoe, D. O. Scanlon, B. J. Morgan, G. W. Watson and D. J. Payne, J. Mater. Chem. A, 2014, 2, 6092 DOI: 10.1039/C3TA14191H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements