CO2 Adsorption on H2O‐Saturated BaO(1 0 0) and Induced Barium Surface Dissociation

Bulletin of the Korean Chemical Society

Seung Geol Lee¹  Wang Ro Lee²  Eunhyea Chung⁶  Soonchul Kwon⁸ 

[1] 0355 USA;735 Korea;742 Korea;756 Korea;Department of Energy Resources Engineering Seoul National University Seoul 151‐Department of Organic Material Science and Engineering Pusan National University Busan 609‐Faculty of Liberal Education Chonbuk National University Jeonju Jeonbuk 561‐School of Civil and Environmental Engineering Georgia Institute of Technology Atlanta GA 30332‐

关键词: Density functional theory;    Adsorption;    Barium oxide;    Carbon dioxide;    Water;   

DOI  :  10.1002/bkcs.10000

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

CO2 adsorption on a barium oxide (BaO) surface saturated with a monolayer of H2O molecules was studied; a monolayer of H2O molecules on the BaO surface exhibits nondissociative or dissociative adsorption. During the nondissociative reaction, a hydroxyl ion‐terminated surface is produced, resulting in the formation of barium hydroxide (Ba(OH)2) on the surface. The Ba(OH)2 from the substrate associates with the tightly bound CO2 molecule, resulting in the formation of barium carbonate (BaCO3). In contrast, during the dissociative H2O adsorption, a hydrogen‐terminated surface is produced, which strongly adsorbs CO2 molecules. The H2O molecules on a fully saturated BaO surface (containing multiple layers of H2O molecules) readily aggregate, and Ba dissociation takes place on the hydrated surface, possibly resulting in a surface containing Ba defects.

【 授权许可】

Unknown