Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 19, 2020
Previous Article Next Article

Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment

Author affiliations

Abstract

The TiO2–Pt–water interface is of great relevance in photocatalysis where Pt is widely used as a co-catalyst for enhancing hydrogen evolution in aqueous TiO2. Using ab initio molecular dynamics, we investigated this interface focusing on Pt single atoms supported on anatase TiO2(101) in a water environment. Based on recent experiments showing a broad distribution of Pt coordination sites in TiO2, we examined six distinct single-Pt supported species with different nominal Pt oxidation states, namely: Pt, PtOH, and PtO2 species adsorbed on the stoichiometric surface; Pt adsorbed at a surface oxygen vacancy (Ov); and Pt substituting a surface Ti cation (PtTi), both without and with an accompanying Ov (PtTi + Ov). As found for the pristine anatase surface, interfacial water remained intact in the presence of a nearly neutral Pt adatom within the time duration of our simulations (∼15 ps). Similarly, no (or only temporary) water dissociation was observed at the PtTi + Ov and PtO2 interfaces, due to the formation of very stable planar Pt coordination structures that interact only weakly with water. In contrast, water dissociated with OH (H+) on the Pt atom when this substituted a surface Ti (oxygen) ion as well as on PtOH. The significant proton affinity of Pt atoms at surface oxygen vacancies suggests that negatively charged Pt species are particularly efficient at catalyzing hydrogen evolution in aqueous TiO2.

Graphical abstract: Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment

Back to tab navigation

Supplementary files

Article information


Submitted
16 Sep 2019
Accepted
14 Oct 2019
First published
14 Oct 2019

Phys. Chem. Chem. Phys., 2020,22, 10455-10461
Article type
Paper

Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment

B. Wen, W. Yin, A. Selloni and L. Liu, Phys. Chem. Chem. Phys., 2020, 22, 10455
DOI: 10.1039/C9CP05097C

Social activity

Search articles by author

Spotlight

Advertisements