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

Hydrogen adsorption on the c-ZrO2(111), t-ZrO2(101), and m-ZrO2(111) surfaces has been assessed using DFT-D2 method. Stabilities of ZrO2 surfaces are in orders: c-ZrO2(111) > t-ZrO2(101) > m-ZrO2(111) for pristine ZrO2 surfaces, and [c-ZrO2(111) + VO] > [t-ZrO2(101) + VO] > [m-ZrO2(111) + VO] for O-vacancy ZrO2 surfaces. H2 adsorption abilities of ZrO2 surfaces are in order: [m-ZrO2(111) + VO] > [t-ZrO2(101) + VO] > c-ZrO2(111) > m-ZrO2(111) > [c-ZrO2(111) + VO] > t-ZrO2(101). 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 was suggested.