Dongyu Liu
- Research Fellow:HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE) / School of Electronic Engineering
- Dongyu Liu has been at HSE University since 2021.
Education and Degrees
- 2021
PhD
Xi’an University - 2016
Bachelor's
Xi’an University 2016-2021 Ph.D., Power Engineering and Engineering Thermophysics, International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi'an Jiaotong University, China
2020-2021 Visiting Student, Theoretical Chemistry, Chemistry Department, Yale University, United States
2012-2016 B.E., New Energy Resource Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, China
Our group employ quantum mechanical calculations to study various chemical reactions and material properties. This approach exceeds the simple models on textbooks and enables us to study realistic atomistic systems. We have published many theoretical and theoreical+experimental papers on (photo)electrocatalysis, Li-ion battery, solar cell, and molecular catalysis. Feel free to ask any questions about our group (email: dlyu@hse.ru), and students are always welcome to join us.
20244
- Article Liu D., Wu Y., Mikhail R. Samatov, Andrey S. Vasenko, Evgueni V. Chulkov, Oleg V. Prezhdo. Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field // Chemistry of Materials. 2024. Vol. 36. No. 6. P. 2898-2906. doi
- Article Jiang X., Tan J., Liu D., Feng Y., Chen K., Kazakova E. A., Vasenko A., Chulkov E. Ferroelectric Polarization and Single-Atom Catalyst Synergistically Promoting CO2 Photoreduction of CuBiP2Se6 // The Journal of Physical Chemistry Letters. 2024. Vol. 15. No. 13. P. 3611-3618. doi
- Article Jiang X., Tan J., Liu D., Feng Y., Chen K., Long R., Andrey S. Vasenko. Improved Carrier Separation and Recombination by Ferroelectric Polarization in the CuBiP2Se6/C2N Heterostructure: A Nonadiabatic Molecular Dynamics Study // The Journal of Physical Chemistry Letters. 2024. Vol. 15. No. 10. P. 2867-2875. doi
- Article Wang K., Liu L., Liu D., Wei Y., Liu Y., Wang X., Vasenko A., Li M., Ding S., Xiao C., Pan H. MOF-Derived CoSe2 Nanoparticles/Carbonized Melamine Foam as Catalytic Cathode Enabling Flexible Li–CO2 Batteries with High Energy Efficiency and Stable Cycling // Small. 2024. Article 2310530. doi (in press)
20237
- Article Wang B., Wu Y., Liu D., Vasenko A., Casanova D., Prezhdo O. Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics // The Journal of Physical Chemistry Letters. 2023. Vol. 14. No. 37. P. 8289-8295. doi
- Article Das A., Liu D., Wary R. R., Andrey S. Vasenko, Oleg V. Prezhdo, Nair R. G. Enhancement of Photocatalytic and Photoelectrochemical Performance of ZnO by Mg Doping: Experimental and Density Functional Theory Insights // The Journal of Physical Chemistry Letters. 2023. Vol. 14. No. 18. P. 4134-4141. doi
- Article Liu D., Wu Y., Vasenko A., Prezhdo O. Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field // Nanoscale. 2023. Vol. 15. No. 1. P. 285-293. doi
- Article Ran J., Wang B., Wu Y., Liu D., Perez C., Vasenko A., Prezhdo O. Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk // The Journal of Physical Chemistry Letters. 2023. Vol. 14. No. 26. P. 6028-6036. doi
- Article Wang K., Liu D., Liu L., Li X., Wu H., Sun Z., Li M., Vasenko A., Ding S., Wang F., Xiao C. Isolated Metalloid Tellurium Atomic Cluster on Nitrogen-Doped Carbon Nanosheet for High-Capacity Rechargeable Lithium-CO2 Battery // Advanced Science. 2023. Vol. 10. No. 7. Article 2205959. doi
- Article Das A., Liu D., Wary R. R., Vasenko A., Prezhdo O., Nair R. Mn-Modified ZnO Nanoflakes for Optimal Photoelectrochemical Performance Under Visible Light: Experimental Design and Theoretical Rationalization // The Journal of Physical Chemistry Letters. 2023. Vol. 14. No. 43. P. 9604-9611. doi
- Article Zhao R., Xu S., Liu D., Wei L., Yang S., Yan X., Chen Y., Zhou Z., Su J., Guo L., Burda C. Modulating the electronic structure of NiFe hydroxide by Zr doping enables industrial-grade current densities for water oxidation // Applied Catalysis B: Environmental. 2023. Vol. 338. Article 123027. doi
20224
- Article Liu D., Perez C. M., Vasenko A., Prezhdo O. Ag–Bi Charge Redistribution Creates Deep Traps in Defective Cs2AgBiBr6: Machine Learning Analysis of Density Functional Theory // The Journal of Physical Chemistry Letters. 2022. Vol. 13. No. 16. P. 3645-3651. doi
- Article Wang Z., Zhou Y., Liu D., Qi R., Xia C., Li M., You B., Xia B. Y. Carbon-Confined Indium Oxides for Efficient Carbon Dioxide Reduction in a Solid-State Electrolyte Flow Cell // Angewandte Chemie - International Edition. 2022. Vol. 61. No. 21. Article 202200552. doi
- Article Wu Y., Liu D., Chu W., Wang B., Andrey S. Vasenko, Oleg V. Prezhdo. Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis // ACS Applied Materials & Interfaces. 2022. Vol. 14. No. 50. P. 55753-55761. doi
- Article Wang K., Liu D., Liu L., Liu J., Hu X. F., Li P., Li M., Andrey S. Vasenko, Xiao C., Ding S. Tuning the local electronic structure of oxygen vacancies over copper-doped zinc oxide for efficient CO2 electroreduction // eScience. 2022. Vol. 2. No. 5. P. 518-528. doi
Machine Learning Helps Improve Perovskite Solar Cells
A team of researchers from HSE MIEM, LPI RAS, and the University of Southern California have applied machine learning to the analysis of internal defects in perovskite solar cells and proposed ways to improve their energy efficiency. The findings of the study performed on the Cs2AgBiBr6 double perovskite can be used to develop more efficient and durable perovskite-based materials. The paper has been published in the Journal of Physical Chemistry Letters.