Wenjie Liao

Brookhaven National Laboratory

Chemistry Division
Bldg. 555
P.O. Box 5000
Upton, NY 11973-5000

(631) 305-8037
wliao@bnl.gov

Research | Education | Appointments | Publications | Awards

Research Activities

Catalysis: Reactivity and Structure Group

Research Interests

My research concentrates on the theoretical study of heterogeneous catalysts on various materials, such as metal, metal oxide, and metal nitride surfaces. Employing density functional theory calculations and kinetic modeling, I aim to understand the nature of active sites, operational reaction pathways, and catalytic performance. In addition, I employ machine learning models to identify catalytic descriptors, leading to more accurate prediction models and better mechanistic understanding. These advancements in understanding and prediction drive my efforts toward the rational optimization of catalysts.

Education

Ph.D. in Chemistry, Stony Brook University, United States (2023)

B.E. in Chemical Engineering, Tianjin University, China (2017)

Professional Appointments

Research Associate, Brookhaven National Laboratory
Chemistry Division, May 2023 - present

Graduate Research Assistant, Stony Brook University
Department of Chemistry, May 2018 - May 2023

Selected Publications

• Shi, R.; Liao, W.; Ramírez, P.J. et al. (2022) The Interaction of K and O2 on Au(111): Multiple Growth Modes of Potassium Oxide and Their Catalytic Activity for CO Oxidation. Angewandte Chemie International Edition 61:. https://doi.org/10.1002/anie.202208666
• Liao, W.; Liu, P. (2022) Enhanced descriptor identification and mechanism understanding for catalytic activity using a data-driven framework: revealing the importance of interactions between elementary steps. Catalysis Science & Technology 12:3836–3845. https://doi.org/10.1039/d2cy00284a
• Wang, X.; Ramírez, P.J.; Liao, W.; Rodriguez, J.; Liu, P. (2021) Cesium-Induced Active Sites for C–C Coupling and Ethanol Synthesis from CO$_2$ Hydrogenation on Cu/ZnO(0001¯) Surfaces. Journal of the American Chemical Society 143:13103–13112. https://doi.org/10.1021/jacs.1c03940
• Liao, W.; Liu, P. (2020) Methanol Synthesis from CO2 Hydrogenation over a Potassium-Promoted CuxO/Cu(111) (x ≤ 2) Model Surface: Rationalizing the Potential of Potassium in Catalysis. ACS Catalysis 10:5723–5733. https://doi.org/10.1021/acscatal.9b05226
• Yao S, Lin L, Liao W, et al (2019) Exploring Metal–Support Interactions To Immobilize Subnanometer Co Clusters on γ–Mo2N: A Highly Selective and Stable Catalyst for CO2 Activation. ACS Catalysis 9:9087–9097. https://doi.org/10.1021/acscatal.9b01945

Awards & Recognition

2022 Dr. Mow Shiah Lin Scholarship recipient

2022 CFN & NSLS-II User Meeting Poster Contest Award

2017 AIChE Outstanding Student Chapter President