Education

Ph.D. in Chemical Engineering, Virginia Tech, Grade: 3.76, 2018 – Fall 2022

B.S. in Chemical Engineering, Rutgers, The State University of New Jersey, Grade: 3.96, 2016 – 2018

B.S. in Chemical Engineering, Beijing University of Chemical Technology (BUCT), Grade: 3.60, 2013 – 2016

Working Experiences

Graduate Research Assistant

Xin group, Virginia Tech, Blacksburg, VA, 08.2018 - present

Research #1: Understanding the mechanism of electroreduction of CO₂ on nanomaterials

• Developed methods to calculate charged and solvated heterogeneous systems.
• Performed MD and electronic structure calculations (DFT and ab inito MD) for probing free energy landscapes.
• Strong solid-state physics and crystallography background helped set up the interface of the heterjunction structure of nanomaterials.

Research #2: Machine Learning (ML) of lateral adsorbate interactions in surface reaction kinetics

• Developed ML models called Cluster Expansion-Theory Infused Neural Network (CE-Tinnet) to predict lateral interactions between atoms in nanomaterials.
• Applied Kinetic Monte Carlo (KMC) theory to investigate the instability and evolution of nanomaterials.

Research #3: Monodisperse PdSn/SnOx core/shell nanoparticles with superior electrocatalytic ethanol oxidation performance

• Closely collaborated with experimental researchers and successful explained experimental phenomenon by computational electronic structure studies.

Research #4: Applying machine learning (ML) for material property prediction

• Developed a transfer learning framework to predict material properties with less data.

Research #5: Economic analysis of N₂ electrochemical reduction to fertilizer

• Provided a small-scale fertilizer production facility powered by clean energy to solve the world starving problem.
• Performed an economic analysis along with the Aspen plus analysis to apply the small-scale facility in suitable areas.

Project #1: Calculating the Hartree Fock energy of hydrogen using python.

Project #2: Data mining for catalysis materials.

Working Environment Coordinator

Xin group, Virginia Tech, Blacksburg, VA, 08.2018 - present

• Trained graduate and undergraduate students (>10) for using supercomputing and operating systems.
• Managed supercomputing working environments for Xin group including the compilation, installation, and maintenance of VASP, Quantum ESPRESSO, Bash, working modules, allocation, etc.

Teaching Experiences

Fluid Transport, Blacksburg, VA, Fall 2018

Mass Transfer, Blacksburg, VA, Spring 2021

Peer-reviewed publications

Mou, T.; Han, X.; Pillai, H. S.; Zhu, H.; Xin, H., (2021) Understanding the Mechanism of CO2 Electroreduction on Bi Surfaces with Ionic Liquid Electrolytes. (Manuscript.)

Han, X.; Mou, T.; Liu, S.; Ji, M.; Gao, Q.; He, Q.; Xin, H.; Zhu, H., (2021) Heterostructured Bi–Cu2S nanocrystals for efficient CO2 electroreduction to formate. Nanoscale Horizons. (Co-first author, accepted.)

Mou, T.; Han, X.; Zhu, H.; Xin, H. (2021) Machine Learning of Lateral Adsorbate Interactions in Surface Reaction Kinetics. Current Opinion in Chemical Engineering. (Submitted.)

Gao, Q.; Mou, T.; Liu, S.; Johnson, G.; Han, X.; Yan, Z.; Ji, M.; He, Q.; Zhang, S.; Xin, H.; Zhu, H. (2020) Monodisperse PdSn/SnOx core/shell nanoparticles with superior electrocatalytic ethanol oxidation performance. Journal of Materials Chemistry A. 2020, 8, 20931–20938. (DOI)

Wang, W.; Wang, K.; Zhang, Z.; Chen, J.; Mou, T.; Michel, F. M.; Xin, H.; Cai, W. Ultrahigh Tribocorrosion Resistance of Metals Enabled by Nano-Layering. Acta Mater. 2021, 206, 116609. (DOI)

Zhang, Z.; Yi, Y.; Liu, L.; Mou, T.; Xin, H.; Li, L.; Cai. W. Computational Design of Non-Equiatomic CoCrFeNi Alloys Towards Optimized Strength and Corrosion Resistance. Scripta Materialia (Submitted.)

Presentations

Mou, T; Pillai, H. S; Xin, H., Cooperative Site and Electrolyte Design for Optimizing Interfacial Electrokinetics of CO₂ Reduction . 2022 Southeastern Catalysis Society Symposium, Atlanta, GA. (Poster)

Mou, T; Pillai, H. S; Xin, H., Understanding the Mechanism of CO₂ Electroreduction on Bi Surfaces with Ionic Liquid Electrolytes. 2021 AiChE Annual Meeting, Boston, MA. (Poster)

Mou, T; Pillai, H. S; Xin, H., Understanding the Mechanism of CO₂ Electroreduction on Bi Surfaces with Ionic Liquid Electrolytes. 2021 Virginia Clean Energy and Catalysis Club Summit, virtual. (Poster)

Mou, T; Pillai, H. S; Xin, H., Understanding the Mechanism of CO₂ Electroreduction on Bi Surfaces with Ionic Liquid Electrolytes 2020 SUNCAT Summer Institute Conference, virtual. (Poster)

Mou, T; Xin, H., Understanding the Mechanism of CO₂ Electroreduction on Bi Surfaces with Ionic Liquid Electrolytes Southeastern Catalysis Society Symposium, virtual. (Poster)

Mou, T; Xin, H. Understanding Mechanisms of CO₂ Electroreduction on Cu(100) with Kinetic Monte Carlo Simulations. 2019 AiChE Annual Meeting, Orlando, FL. (Poster)

Mou, T; Xin, H. Understanding Mechanisms of CO₂ Electroreduction on Cu(100) with Kinetic Monte Carlo Simulations. 2019 Machine Learning Workshop, Atlanta, GA. (Poster)

Mou, T; Xin, H. Understanding Mechanisms of CO₂ Electroreduction on Cu(100) with Kinetic Monte Carlo Simulations. 2019 Annual ChEGSA Symposium, Blacksburg, VA. (Poster)

Activities and Leadership

• President of the Student Union, BUCT, 2014 - 2016
• Volunteer of the Beijing International Halfway Marathon, 2015
• Volunteer of the World AIDS Day, 2014

Honors and Awards

• Hord Graduate fellowship, Virginia Tech, 2018, 2021
• GSA Travel Award, Virginia Tech, 2020
• Dean's Honor fellowship, Rutgers, 2017
• Outstanding Student Awards (5% of 1000), 5 times, BUCT, 2014 - 2016
• Distinguished Leader of the Student Union, BUCT, 2015

Professional Skills

• Programming languages: Python, MATLAB, Bash, HTML, LaTeX
• Data science tools: PyTorch, TensorFlow, NumPy, Pandas, SciPy, Scikit-learn
• Computational chemistry tools: VASP, Quantum ESPRESSO, LAMMPS, CP2K, VMD, VESTA, Chimera
• Other software: Illustrator (Ai), 3ds Max, Auto CAD, Aspen Plus, Photoshop, Video editing