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

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) + V-O] > [t-ZrO2(101) + V-O] > [m-ZrO2(111) + V-O] for O-vacancy ZrO2 surfaces. H-2 adsorption abilities of ZrO2 surfaces are in order: [m-ZrO2(111) + V-O] > [t-ZrO2(101) + V-O] > c-ZrO2(111) > mZrO(2)(111) > [c-ZrO2(111) + V-O] > t-ZrO2 (101). The c-ZrO2(111), m-ZrO2(111), and [t-ZrO2(101) + V-O] surfaces have a high potential for hydrogen storage. The t-ZrO2 (101), [t-ZrO2(101) + V-O], and [m-ZrO2 (111) + V-O] used as H-2 sensing materials was suggested.

Automated summary

Using DFT-D2 method, the hydrogen adsorption on various ZrO2 surfaces was evaluated, indicating that c-ZrO2(111) and m-ZrO2(111) surfaces, as well as surfaces with oxygen vacancies, have high potential for hydrogen storage. Additionally, t-ZrO2 (101), [t-ZrO2(101) + V-O], and [m-ZrO2 (111) + V-O] were suggested as potential materials for hydrogen sensing.