Revealing the mechanism of oxygen vacancy defect for CO2 adsorption and diffusion on CaO: DFT and experimental study

Revealing the mechanism of oxygen vacancy defect for CO2 adsorption and diffusion on CaO: DFT and experimental study

The calcium looping is a promising technology to achieve industrial CO2 capture, and the introduction of oxygen vacancy can promote the CO2 capture reactivity of CaO-based sorbents. In this work, DFT calculations were performed to investigate the CO2 adsorption by CaO in the presence of oxygen vacan...

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Bibliographic Details
Main Authors: Xianyao Yan, Chenyu Duan, Shuihua Yu, Bing Dai, Chaoying Sun, Huaqiang Chu
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Journal of CO2 Utilization
Subjects:
CO2 capture
CaO
Density functional theory
Diffusion
Oxygen vacancy
Online Access:http://www.sciencedirect.com/science/article/pii/S2212982023002597

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http://www.sciencedirect.com/science/article/pii/S2212982023002597

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