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Author

Kai Diao

Observed name: Diao Kai
ORCID: 0000-0002-1332-5133
Observed ORCID: 0000-0002-1332-5133
OpenAlex ID: A5029091856
Reversible hydrogen storage with Na-modified Irida-Graphene: A density functional theory study
2024 · Zhanjiang Duan, Shunping Shi, et al. · International Journal of Hydrogen Energy · 34
Reversible hydrogen storage of Mg-decorated C7N3: A study based on density functional theory
2025 · Zhanjiang Duan, Shunping Shi, et al. · Journal of Energy Storage · 19
Dynamic Metal Nanoclusters: A Review on Accurate Crystal Structures
2023 · Xiang Liu, Fan Peng, et al. · Molecules · 11
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Hydrogen evolution reactions between small-sized GanM (M = Ga, Al; n = 0, 1, 2, 3) clusters and water molecules
2022 · Kai Diao, Shunping Shi, et al. · Journal of Molecular Liquids · 9
Reaction mechanism between beryllium cluster and water molecules II: Based on density functional theory investigation on Be4 + 2H2O
2024 · Kai Diao, Shunping Shi, et al. · International Journal of Hydrogen Energy · 8
Hydrogen evolution reaction of Be n + H 2 O ( n = 5–9) based on density functional theory
2022 · Kai Diao, Shunping Shi, et al. · Physical Chemistry Chemical Physics · 6
A unified topological classification of circular orbits for charged particles in black hole spacetimes
2025 · Yong Song, Jia Li, et al. · The European Physical Journal C · 5
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The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory
2024 · Jing Jiang, Shunping Shi, et al. · Journal of Physics and Chemistry of Solids · 4
The particle surface of spinning test particles
2023 · Yong Song, Yiting Cen, et al. · The European Physical Journal C · 4
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A DFT Study on Ben(n = 10–12) Clusters with Hydrogen Storage Capacity
2026 · Chunyu Yao, Shunping Shi, et al. · Molecules · 3
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Mechanism of water molecule dissociation on transition metal cluster surfaces based on density functional theory
2025 · Kai Diao, Wenlei Cao, et al. · Journal of Molecular Liquids · 2
Hydrogen evolution reaction between small-sized Zr n (n = 2–5) clusters and water based on density functional theory
2022 · Lei-Lei Tang, Shun-Ping Shi, et al. · Chinese Physics B · 2
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A computational investigation of XnK(X = Mn, Fe, co; n = 1–8) clusters by density functional theory
2024 · Shunping Shi, Mingjie Wan, et al. · Computational and Theoretical Chemistry · 1
BenPt (n = 6–8) cluster adsorb water molecule splitting to produce H2 based on density functional theory
2023 · Zhanjiang Duan, Ming Yin, et al. · Computational Materials Science · 1
Hydrogen Evolution Reaction of Ben+H2o (N=5-9) Based on Density Functional Theory
2022 · Kai Diao, Shunping Shi, et al. · SSRN Electronic Journal · 1
Adsorption and activation of water molecules by TM₄ (TM = Sc–Zn) clusters: a density functional theory study of d-electron configuration, structure, spin state, and orbital interactions
2026 · Jiayi Zeng, Diao Kai, et al. · SSRN Electronic Journal
Hydrogen evolution reaction mechanism of Ptn+@H2O (n = 3–9) complexes: A DFT study
2025 · Jianming Ma, Kai Diao, et al. · Chemical Physics
Single Water Molecules Release Hydrogen on the Surface of Ga5 and Ga4Be Clusters
2025 · Kai Diao, Wenlei Cao, et al. · International Journal of Quantum Chemistry
Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory
2023 · Leilei Tang, Shunping Shi, et al. · International Journal of Quantum Chemistry
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Hydrogen Evolution Reaction of Ben+H2o (N=5-9) Based on Density Functional Theory
2022 · Kai Diao, Shunping Shi, et al. · SSRN Electronic Journal
Works count: 21
Citation count: 117
H-index: 6
I10-index: 3
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