First principles insights into stability of defected MXenes in water
Song, H.; Jiang, D.-e., First principles insights into stability of defected MXenes in water. Nanoscale, 2023, 15, 16010 - 16015.
CV
Education
- B.E. in Polymer Chemistry @ Hefei, Anhui, China, University of Science and Technology of China, 2020
- M.E. in Materials Science Engineering @ Riverside, CA, US , University of California, Riverside, 2022
- Ph.D in Interdisciplinary Materials Science @ Nashville, TN, US , Vanderbilt University, 2025
Work experience
*2018.6-2020.6
· Advisor: Prof. Hangxun Xu(USTC)(http://staff.ustc.edu.cn/~hxu/ ) · The synthesis of highly efficient electro / photocatalyst used in water splitting and reduction of carbon dioxide.
*2019.7.1-2019.9.10
· Advisor: Prof. Qing Cao (UIUC )(https://chemistry.illinois.edu/qingcao2) · The neuromorphic memory devices with low-dimensional nanomaterials as contact electrodes for neuromophic computing.
*2020. 9 - 2025.8
· Advisor: Prof. De-en Jiang (UCRiverside –> Vanderbilt University)(http://www.jiang-lab.net/) · Computational Chemistry, Materials Science, Catalysis Science
Skills
- DFT
- Molecular dynamics simulation(Interfaces,stabilities,reactions)
- VASP
- Machine Learning
- MLFF
- Battery simulations
Publications
Active Site of Atomically Dispersed Pt Supported on Gd-Doped Ceria with Improved Low Temperature Performance for CO Oxidation
Li, Y.; Wang, H.; Song, H.; Rui, N.; Kottwitz, M.; Senanayake, S. D.; Nuzzo, R.; Wu, Z.; Jiang, D.-e.; Frenkel, A. I., Active Site of Atomically Dispersed Pt Supported on Gd-Doped Ceria with Improved Low Temperature Performance for CO Oxidation. Chemical Science 2023. DOI: 10.1039/D3SC03988A
Tuning metal-support interactions in nickel–zeolite catalysts leads to enhanced stability during dry reforming of methane
Zhang, J.; Li, Y.; Song, H.; Zhang, L.; Wu, Y.; He, Y.; Ma, L.; Hong, J.; Tayal, A.; Marinkovic, N.; Jiang, D. E.; Li, Z.; Wu, Z.; Polo-Garzon, F., Tuning metal-support interactions in nickel-zeolite catalysts leads to enhanced stability during dry reforming of methane. Nat Commun 2024, 15 (1), 8566.
Oxide Acidity Modulates Structural Transformations in Hydrogen Titanates during Electrochemical Li-Ion Insertion
Saeed, S.; Fleischmann, S.; Kobayashi, T.; Jusys, Z.; Mamontov, E.; Osti, N. C.; Holzapfel, N. P.; Song, H.; Wang, T.; Dai, S.; Jiang, D.-e.; Augustyn, V., Oxide Acidity Modulates Structural Transformations in Hydrogen Titanates during Electrochemical Li-Ion Insertion. Journal of the American Chemical Society 2024, 146 (42), 28795-28808.
Active Palladium Structures on Ceria Obtained by Tuning Pd–Pd Distance for Efficient Methane Combustion
Yang, W.#; Song, H.#; Zhang, L.; Zhang, J.; Polo-Garzon, F.; Wang, H.; Meyer, H.; Jiang, D.-e.; Wu, Z.; Li, Y., Active Palladium Structures on Ceria Obtained by Tuning Pd–Pd Distance for Efficient Methane Combustion. ACS Catalysis 2024, 16459-16468.
Electronic and geometric effects in Au@ NiO core–shell nanocatalyst on oxidative esterification of aldehyde
Zhan, S.;Song, H.; Wu,Z.;Jiang, D.-e., Electronic and geometric effects in Au@ NiO core–shell nanocatalyst on oxidative esterification of aldehyde. Nanoscale, 2025, DOI: 10.1039/D4NR03302G.
Highly Selective Methanol Synthesis Using Electrochemical CO2 Reduction with Defect-Engineered Cu58 Nanoclusters
Biswas, S.; Tanaka, T.; Song, H.; Ogami, M.; Shingyouchi, Y.; Hossian, S.; Kamiyama, M.; Kosaka, T.; Nakatani, R.; Niihori, Y.; Das, S.; Kawawaki, T.; Jiang, D. e.; Negishi, Y., Highly Selective Methanol Synthesis Using Electrochemical CO2 Reduction with Defect‐Engineered Cu58 Nanoclusters. Small Science 2024.
Elmanzalawy M; Song H; Tobis M; Leiter R; Choi J, Moon H et al. Nanoconfinement-induced electrochemical ion-solvent cointercalation in pillared titanate host materials. Angewandte Chemie 2025,10.1002/anie.202423593.
Elmanzalawy M; Song H; Tobis M; Leiter R; Choi J, Moon H et al. Nanoconfinement-induced electrochemical ion-solvent cointercalation in pillared titanate host materials. Angewandte Chemie 2025,10.1002/anie.202423593.
Atomically Precise [Cu23H4(SC7H7)18(PPh3)6] Nanocluster: Structural Integration of Johnson Solids through a Cu(0) Center and Electrocatalytic Functionality.
Biswas, S.; Shingyouchi, Y.;Kamiyama M.;Ogami M.; Song, H.; etc. Atomically Precise [Cu23H4(SC7H7)18(PPh3)6] Nanocluster: Structural Integration of Johnson Solids through a Cu(0) Center and Electrocatalytic Functionality. Journal of the American Chemical Society 2025, 147 (27), 23733-23742.
Computational insights into hydrogen adsorption energies on medium-entropy oxides
Song, H.; Jiang, D.-e. Computational insights into hydrogen adsorption energies on a medium-entropy oxides. Catal. Sci. Technol. 2025, 10.1039/D5CY00583C.
Breaking the Brønsted–Evans–Polanyi Relation with Dual-Metal Sites
Chen, Y.; Song, H.; Wu, Z.; Jiang, D. E.,Breaking the Brønsted–Evans–Polanyi Relation with Dual-Metal Sites. The Journal of Phys. Chem. Letters.16, 11302-11307
Selective semihydrogenation of acetylene in ethylene using defect-rich boron nitride catalyst from flux reconstruction
Wang, T. etc.Selective semihydrogenation of acetylene in ethylene using defect-rich boron nitride catalyst from flux reconstruction.Nat Commun. 2025, 16(1),9948
Dynamic Features of Cu-Ceria Interface under CO2 Hydrogenation to Methanol
Li, Y.; Chen, Y.; Song, H.etc. Dynamic Features of Cu-Ceria Interface under CO2 Hydrogenation to Methanol. ACS Catal. 2026, 16 (2), 1132–1143. https://doi.org/10.1021/acscatal.5c06321.
Talks
First principles insights into stability of defected MXenes in water
Poster Presentation at The 2nd International Conference at Drexel University, Philadelphia, Pennsylvania
First principles insights into stability of defected MXenes in water
Poster Presentation at Vanderbilt University, VINSE , Nashville,Tennessee
Active Site of Pt Single-Atom Supported on Gd-Doped Ceria with Improved Low Temperature Performance for CO Oxidation - DFT insights
Poster Presentation at Southeastern Catalysis Society (SECS) , Tuscaloosa, Alabama
Computational Insights into Ceria-Supported Single and Dual Atom Catalysts
Poster Presentation at 2nd Oak Ridge National Laboratory Vanderbilt University collaborative workshop , Oak Ridge, TN
Tuning Pd-Pd atomic distance on Ceria for Efficient CH4 Combustion –DFT Insights
Poster Presentation at Galveston,Godon Research Conference , Galveston,Texas
Predicting Hydrogen Adsorption Energies on High-Entropy Oxides Using Machine Learning
Poster Presentation at Geogia Tech, SECS, Atlanta,Geogia
Predicting Hydrogen Adsorption Energies on High-Entropy Oxides Using Machine Learning
Poster Presentation at Asilomar, Emerging Frontiers in Computational Chemistry , Pacific Grove, California