About me

Hello and welcome to my homepage!

I am Leyu Liu (刘乐雨), Ph.D. in Chemistry at Tsinghua University (THU), Beijing, advised by Prof. Hai Xiao & Prof. Jun Li.

I have a deep passion for various aspects of theoretical and computational heterogeneous catalysis, including uncovering reaction mechanisms, establishing structure-performance relationships, and contributing to the rational design of efficient catalysts. My current research primarily centers around the theoretical modeling of elementary steps in electrochemical reactions, including the CO₂ reduction reaction (CO₂RR), hydrogen evolution reaction (HER), and nitrogen reduction reaction (NRR). I employ grand-canonical Density Functional Theory (GC-DFT) methods to explore these intricate processes, with a specific emphasis on understanding their electron transfer kinetics under electrochemical conditions.

Furthermore, I am intrigued by the impact of catalyst restructuring and the interfacial microenvironment (surface coverages or electrolyte effects) on reaction activity and selectivity. I utilize constant-potential ab initio molecular dynamics, global optimization algorithms, and chemical bonding analysis to delve into these aspects.

🔥 News

• 2024.06:  🎉🎉 Leyu successfully graduated with a Ph.D. and was awarded the Outstanding Doctoral Dissertation Award of Tsinghua University. (live pictures:1,2).
• 2023.11:  🎉🎉 Leyu gave an oral presentation at the 727^th THU Doctoral Academic Forum (live pictures:1).
• 2023.05:  🎉🎉 a first-author theoretical paper got accepted by JACS!

📝 Publications

You can also use google scholar badge

J. Am. Chem. Soc. 2023

• Leyu Liu, Hai Xiao. Inverted Region in Electrochemical Reduction of CO₂ Induced by Potential-Dependent Pauli Repulsion. J. Am. Chem. Soc. 2023, 145, 26, 14267–14275.
  [HTML] [PDF] [POSTER]

ACS Catal. 2023

• Qikai Shen, Hanwen Yang, Kaiyue Zhao, Leyu Liu, Qiwen Sun, Xiaoxia Chang, Hai Xiao, and Bingjun Xu. Unraveling Intrinsic Electronic Factors in Thermocatalytic (Hemi-)Hydrogenation of Ethylene and Acetylene with Electric Polarization. ACS Catal. 2023, 13(22), 14570-14579.
  [HTML] [PDF]

Nat. Commun. 2022

• Sun, K.; Wu, X.; Zhuang, Z.; Liu, L.; Fang, J.; Zeng, L.; Ma, J.; Liu, S.; Li, J.; Dai, R.; Tan, X.; Yu, K.; Liu, D.; Cheong, W.-C.; Huang, A.; Liu, Y.; Pan, Y.; Xiao, H.; Chen, C. Interfacial Water Engineering Boosts Neutral Water Reduction. Nat. Commun. 2022, 13(1), 6260.
  [HTML] [PDF]

🎖 Honors and Awards

• 2024.06 The Outstanding Doctoral Dissertation Award, THU.
• 2023.11 Excellent Oral Presentation Award in the 727^th THU Doctoral Academic Forum.
• 2023.11 Shimadzu Academic Scholarship, THU.
• 2023.10 Friends of Tsinghua-Gao Yingshi Scholarship, THU.
• 2021.12 Social Work Excellence Award, THU.
• 2019.06 Outstanding Graduates, XMU.
• 2016, 2017, 2018 Excellent Academic Scholarship, XMU.

📖 Educations

• 2019.09 - 2024.06, Tsinghua University (THU), Ph. D. in Chemistry, Theoretical & Computational.
• 2015.09 - 2019.06, Xiamen University (XMU), B.Eng. in Materials Science and Engineering.