Issue 46, 2017

Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania

Abstract

Geometry optimizations of anion (C and N) doped anatase TiO2 were carried out by using DFT+U calculations. Various anion vacancy sites were examined to study the synergistic effects of anion doping accompanied with anion vacancy formation on lattice oxygen activation. Two non-identical crystal planes (0 0 1) and (1 0 0) were chosen for C and N substitutions. Energetically favoured N-vacancy pairs were identified on TiO2 surfaces. Substitution of N along with anion vacancies at various sites was energetically more favoured than that of C-doping in bulk TiO2 while the energies were comparable for surface substitutions. Bond length distributions due to the formation of differential bonds were determined. Net oxygen activation and accompanying reversible oxygen exchange capacities were compared for TiO2−2xCx and TiO2−3xN2x. Substitution of C in the surface exposed (1 0 0) plane of TiO2 resulted in 47.6% and 23.8% of bond elongation and compression, respectively, resulting in 23.8% of net oxygen activation which was higher when compared to N substitution in the (1 0 0) plane of TiO2 resulting in a net oxygen activation of 17%.

Graphical abstract: Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania

Supplementary files

Article information

Article type
Paper
Submitted
29 Jun 2017
Accepted
04 Nov 2017
First published
07 Nov 2017

Phys. Chem. Chem. Phys., 2017,19, 31452-31460

Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania

S. P. K. V., R. Arya and P. A. Deshpande, Phys. Chem. Chem. Phys., 2017, 19, 31452 DOI: 10.1039/C7CP04368F

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