|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Driving Discovery: Integration of Multi-Modal Imaging and Data Analysis
||Modeling Multi-modal Images of Photocatalysis on Cu<sub>2</sub>O
||Liang Li, Yimin Wu, Yuzi Liu, Jeffrey Guest, Tijana Rajh, Ian McNulty, Zhonghou Cai, Maria Chan
|On-Site Speaker (Planned)
Photocatalytic reactions occur on the surfaces of samples, and can be sensitive to atomic scale surface stoichiometry variations, structural defects, and impurities. The use of multi-modal imaging at atomic scale, such as Scanning Tunneling Microscopy (STM) and Transmission Electron Microscopy (TEM), is instrumental for developing a fundamental understanding of photocatalytic processes. Atomistic first principles modeling such as with density functional theory (DFT) access the same length scales, and provides corroborating thermodynamic and electronic structure information, as well as simulations of microscopy and spectroscopy data. In this talk, we will discuss DFT modeling and simulation of STM/TEM images and related spectroscopies for the photocatalytic CO<sub>2</sub> reduction process on Cu<sub>2</sub>O. The use of the same underlying atomistic models to produce multi-modal imaging data, and the power to harness information from the correspondence, will be illustrated.
||Planned: A print-only volume