Molinaroli College of Engineering and Computing
Faculty and Staff
Wenqiang Yang
| Title: | Research Assistant Professor |
| Department: | Chemical Engineering Molinaroli College of Engineering and Computing |
| Email: | [email protected] |
| Phone: | 803-528-2991 |
| Office: | Swearingen Engineering Center Room 2C14 301 Main Street Columbia, SC 29208 |
| Resources: | Research Website Google Scholar My CV |
Education
- Ph.D., University of South Carolina, 2020
- Master, University of Science and Technology of China, 2015
- Diplom, Nanjing University of Science and Technology, 2012
Research Overview
Heterogeneous Catalysis over transition metal surfaces: Based on DFT calculations,
this research focuses on studying and developing transition metal and metal alloy
catalysts for chemical applications, including biomass, CO2 capture and conversion,
and H2 storage. We aim to identify these metal catalysts' unique activity and selectivity
for various reactions, understanding the reaction mechanisms and kinetics from an
atomic level.
Machine learning in heterogeneous catalysis: Combined DFT, microkinetic modeling,
and machine learning techniques are used to investigate the reaction kinetics of metal
catalysts. The objective is to build a relationship between catalytic activity and
selectivity and catalyst properties identified by machine learning. With the built
relationship, a screening can be conducted for optimal catalysts for a specific chemical
process and provide design suggestions for an experiment.
Selected Publications
- Wenqiang Yang, Zhenbin Wang, Jens K Nørskov, "CO Methanation over Ni–Fe Alloy Catalysts: An Inverse Design Problem", ACS Catalysis 14, 11657-11665, 2024.
- Wenqiang Yang, Kareem E Abdelfatah, Subrata Kumar Kundu, Biplab Rajbanshi, Gabriel A Terejanu, Andreas Heyden, "Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid", ACS Catalysis 14, 10148-10163, 2024.
- Wenqiang Yang, Rajadurai Vijay Solomon, Jianmin Lu, Osman Mamun, Jesse Q Bond, Andreas Heyden, "Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases", Journal of Catalysis, 381, 547-560, 2020.
- Kareem Abdelfatah, Wenqiang Yang, Rajadurai Vijay Solomon, Biplab Rajbanshi, Asif Chowdhury, Mehdi Zare, Subrata Kumar Kundu, Adam Yonge, Andreas Heyden, Gabriel Terejanu, "Prediction of transition-state energies of hydrodeoxygenation reactions on transition-metal surfaces based on machine learning", J. Phys. Chem. C, 123, 49, 29804–29810, 2019.
- Asif J Chowdhury, Wenqiang Yang, Eric Walker, Osman Mamun, Andreas Heyden, Gabriel A Terejanu, "Prediction of adsorption energies for chemical species on metal catalyst surfaces using machine learning", J. Phys. Chem. C, 122, 49, 28142–28150, 2018.