Hydrogen adsorption on c-ZrO2(111), t-ZrO2(101), and m-ZrO2(111) surfaces and their oxygen-vacancy defect for hydrogen sensing and storage: A first-principles investigation
Abstract
Adsorption of H2 on c-ZrO2(111), t-ZrO2(101), m-ZrO2(111), and their oxygen-vacancy defect surfaces were assessed. The stability, energy gap of all ZrO2 surfaces, and H2 adsorption energy were investigated. The c-ZrO2(111), m-ZrO2(111), and [t-ZrO2(101) + VO] surfaces have a high potential for hydrogen storage. The t-ZrO2(101), [t-ZrO2(101) + VO], and [m-ZrO2(111) + VO] used as H2 sensing materials were suggested.
- Publication:
-
Materials Letters
- Pub Date:
- October 2021
- DOI:
- 10.1016/j.matlet.2021.130243
- Bibcode:
- 2021MatL..30130243P
- Keywords:
-
- H<SUB loc="post">2</SUB> adsorption;
- c-ZrO<SUB loc="post">2</SUB>(111);
- t-ZrO<SUB loc="post">2</SUB>(101);
- m-ZrO<SUB loc="post">2</SUB> (111) surfaces;
- Hydrogen storage and sensing;
- DFT