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Reaction mechanism between Gen (n=2-5) clusters and single water molecule based on Density Functional Theory
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  • Leilei Tang,
  • Shunping Shi,
  • Yong Song,
  • Kai Diao,
  • Jiabao Hu,
  • Jing Jiang,
  • Zhanjiang Duan,
  • Deliang Chen
Leilei Tang
Chengdu University of Technology

Corresponding Author:hamidun2233@foxmail.com

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Shunping Shi
Chengdu University of Technology
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Yong Song
Chengdu University of Technology
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Kai Diao
Chengdu University of Technology
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Jiabao Hu
Chengdu University of Technology
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Jing Jiang
Chengdu University of Technology
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Zhanjiang Duan
Chengdu University of Technology
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Deliang Chen
Guizhou Education University
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Abstract

Density functional theory (DFT) was used to calculate the most stable structures of Gen (n=2-5) clusters as well as the adsorption energies of Gen (n=2-5) clusters after adsorbing single water molecule. The calculation of the reaction paths between Gen (n=2-5) and single water molecule shows that water molecule can react with Gen (n=2-5) clusters to dissociate to produce hydrogen, and O atoms mix with the clusters to generate GenO (n=2-5). According to the energy change of the reactions, the Ge2 cluster is the most efficient among Gen (n=2-5) clusters reacting with single water molecule. The NPA and DOS respectively proved that the Ge atoms in the product don’t reach the highest valence, and it was jointly predicted that GenO (n=2-5) might continue to react with more water molecules. Our findings contribute to better knowledge of Ge’s chemical reactivity, which could aid in the development of effective Ge-based catalysts and hydrogen-production methods.
07 Oct 2022Submitted to International Journal of Quantum Chemistry
10 Oct 2022Submission Checks Completed
10 Oct 2022Assigned to Editor
19 Oct 2022Reviewer(s) Assigned
19 Oct 2022Review(s) Completed, Editorial Evaluation Pending
19 Oct 2022Reviewer(s) Assigned
08 Nov 2022Editorial Decision: Revise Major
21 Nov 2022Review(s) Completed, Editorial Evaluation Pending
21 Nov 20221st Revision Received
22 Nov 2022Submission Checks Completed
22 Nov 2022Assigned to Editor
29 Nov 2022Reviewer(s) Assigned