We investigate the structures of hydrated electrons (e−aq) in one of water’s solid phases, namely, clathrate hydrates (CHs). Using density functional theory (DFT) calculations, DFT-based ab initio molecular dynamics (AIMD), and path-integral AIMD simulations with periodic boundary conditions, we find that the structure of the e−aq@node model is in good agreement with the experiment, suggesting that an e−aq could form a node in CHs. The node is a H2O defect in CHs that is supposed to be composed of four unsaturated hydrogen bonds. Since CHs are porous crystals that possess cavities that can accommodate small guest molecules, we expect that these guest molecules can be used to tailor the electronic structure of the e−aq@node, and it leads to experimentally observed optical absorption spectra of CHs. Our findings have a general interest and extend the knowledge of e−aq into porous aqueous systems.
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21 March 2023
Research Article|
March 16 2023
Hydrated electrons as nodes in porous clathrate hydrates
Haibei Huang
;
Haibei Huang
(Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft)
School of Chemistry and Chemical Engineering, Shandong University
, Jinan 250100, People’s Republic of China
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Lijuan Xue;
Lijuan Xue
(Formal analysis, Investigation, Visualization)
School of Chemistry and Chemical Engineering, Shandong University
, Jinan 250100, People’s Republic of China
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Gang Lu;
Gang Lu
(Formal analysis, Investigation)
School of Chemistry and Chemical Engineering, Shandong University
, Jinan 250100, People’s Republic of China
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Shibo Cheng
;
Shibo Cheng
(Formal analysis, Investigation)
School of Chemistry and Chemical Engineering, Shandong University
, Jinan 250100, People’s Republic of China
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Yuxiang Bu
Yuxiang Bu
a)
(Conceptualization, Formal analysis, Investigation, Methodology, Project administration, Supervision, Writing – review & editing)
School of Chemistry and Chemical Engineering, Shandong University
, Jinan 250100, People’s Republic of China
a)Author to whom correspondence should be addressed: byx@sdu.edu.cn
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a)Author to whom correspondence should be addressed: byx@sdu.edu.cn
J. Chem. Phys. 158, 114504 (2023)
Article history
Received:
November 18 2022
Accepted:
February 27 2023
Citation
Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu; Hydrated electrons as nodes in porous clathrate hydrates. J. Chem. Phys. 21 March 2023; 158 (11): 114504. https://doi.org/10.1063/5.0135335
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