Two-dimensional TiO2 quantum dots for efficient hydrogen storage: Effect of doping and vacancies

Two-dimensional TiO2 quantum dots for efficient hydrogen storage: Effect of doping and vacancies

The electronic and optical properties and hydrogen storage capacity of doped two-dimensional TiO2 quantum dots are studied using density functional theory computations. The considered dopants are C, S, N, Fe, Ni, and Zn. Temperature stability is confirmed at 500 K according to ab initio molecular dy...

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Bibliographic Details
Main Authors: Omar H. Abd-Elkader, Hazem Abdelsalam, Mahmoud A.S. Sakr, Mohamed M. Atta, Nahed H. Teleb, Qinfang Zhang
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Results in Chemistry
Subjects:
Two-dimensional TiO2 quantum dots
Doping and vacancy formation
DFT
Ab initio molecular dynamics
Electronic and optical properties
Hydrogen storage
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715624001322

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http://www.sciencedirect.com/science/article/pii/S2211715624001322

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