Photo-induced hydrophilicity at the ZnO(110) surface: an evolutionary algorithm-aided density functional theory study

Literature Information

Publication Date 2021-08-14
DOI 10.1039/D1CP02542B
Impact Factor 3.676
Authors

Shen-Yuan Bao, Dong-Zhi Li, Xue-Qing Gong


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Abstract

Evolutionary algorithm-aided density functional theory calculations were utilized to determine the stable adsorption structures of H2O at ZnO(110) extensively under different coverages. By decomposing the adsorption energetics, we illustrate that H2O dissociation to a large extent is actually hampered by the barrier for induced distortion of the ZnO surface, and once the surface becomes less difficult to be distorted it will exhibit higher hydrophilicity or even superhydrophilicity. Specifically, photo-stimulation modelling suggests that the surface Zn–O bonds can be weakened by photo-excitation, and the layer of fully dissociated H2O can be then facilitated to form. Accordingly, a novel mechanism for photo-induced superhydrophilicity is proposed.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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