April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)
Symposium Supporters
2024 MRS Spring Meeting & Exhibit
EN11.08.07

First principles modeling of polaron formation and optical signature on titanium-based oxides for oxygen evolution reaction photocatalysis.

When and Where

Apr 25, 2024
5:00pm - 7:00pm
Flex Hall C, Level 2, Summit

Presenter(s)

Co-Author(s)

Shay McBride1,Michael Paolino2,Tanja Cuk2,Geoffroy Hautier1

Dartmouth College1,University of Colorado Boulder2

Abstract

Shay McBride1,Michael Paolino2,Tanja Cuk2,Geoffroy Hautier1

Dartmouth College1,University of Colorado Boulder2
The exact mechanism and surface coverage present on (photo)-catalysts used for the oxygen evolution reaction (OER) remain elusive. Ultra-fast spectroscopy on model single crystal surfaces has started to clarify these questions but would benefit from more first principles theoretical support to facilitate the interpretation of the spectroscopic signatures. Here, we focus on the first principles modeling of the optical signature of polarons on OER intermediates on titanium-based photocatalysts (e.g., SrTiO<sub>3</sub> and TiO<sub>2</sub>). The trapping of photo-generated holes by polarons on adsorbs at the catalyst surface is a key step in the photo-driven OER. We report from first principles on how the polarons formation process and optical signature changes with adsorbates (OH<sub>2</sub>, OH, O) on different surfaces and compare with experimental results when available. Our work is a first step towards a better connection between ultra-fast spectroscopy and first principles computations.

Symposium Organizers

Andrea Crovetto, Technical University of Denmark
Annie Greenaway, National Renewable Energy Laboratory
Xiaojing Hao, Univ of New South Wales
Vladan Stevanovic, Colorado School of Mines

Session Chairs

Andrea Crovetto
Xiaojing Hao

In this Session