| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5350082 | Applied Surface Science | 2014 | 6 Pages |
Abstract
- Density functional theory study of CO2 adsorption on K1âyNayTa1âxNbxO3 surface terminations.
- CO2 molecule prefers to adsorb at the NaO bridge site on the K(Na)O-termination and O top site on the Ta(Nb)O2-termination.
- The interaction mechanism between CO2 and KNTN surface is discussed.
- The KNTN surface prefers to adsorb CO2 rather than water molecule.
- The charge rearrangements caused by the CO2 adsorption results in a band gap increase of KNTN surface.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yanqing Shen, Wenhan Wang, Xiaoou Wang, Zhongxiang Zhou, Weidong Fei,