Adsorption and Dissociation of 2-Chlorophenols on the 2D ZnO Monolayer Decorated with Al Atoms: A DFT Study.

Zhengjun Zong, Changqing Wang, Miaomiao Zhao, Weiguang Chen, Yu Jia

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Article in Materials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Zhengjun ZongDepartment of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China.

Changqing WangDepartment of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China.ORCID 0000-0002-5497-9643

Miaomiao ZhaoDepartment of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China.

Weiguang ChenSchool of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China.

Yu JiaKey Laboratory for Special Functional Materials of Ministry of Education, School of Physics and Electronics, Henan University, Kaifeng 475001, China.

Funding

Natural Science Foundation of China 12074099, 51802139

6 · The paper itself

Abstract

The stable adsorption configurations, electronic structures, and dissociation properties of 2-chlorophenol on pristine and Al-decorated ZnO monolayer are investigated using density functional theory (DFT). Our results indicate that the interaction between 2-chlorophenol and pristine ZnO monolayer is weak, while Al-modified ZnO monolayer can significantly enhance the adsorption of 2-chlorophenol. Therefore, compared to the pristine ZnO monolayer, the ZnO monolayer modified with Al is more sensitive to 2-chlorophenol molecules. Moreover, both pristine ZnO and Al decorated ZnO monolayers exhibit lower barriers for the dissociation of 2-chlorophenol molecules. These results provide a deeper understanding of the adsorption and dissociation performance of the ZnO monolayer for 2-chlorophenol molecules, which will contribute to the further application of ZnO in the fields of catalysts and gas sensing.

Indexed as

2-chlorophenoladsorptiondissociationfirst-principlestwo-dimensional ZnO

Identifiers

PMID40004336

DOI10.3390/ma18040813

PMCPMC11857423

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