People

Principal Investigator

Dr. Bin Liu

Full Professor (07/2025 - present), Tim Taylor Department of Chemical Engineering, Kansas State University 

Visiting Professor (06/2023-05/2024), Idaho National Lab, Idaho Falls, ID 

Associate Professor (08/2019 -06/2025), Tim Taylor Department of Chemical Engineering, Kansas State University 

William Honstead Professor of Chemical Engineering (1/2020 - present)

Assistant Professor (08/2013-07/2019), Tim Taylor Department of Chemical Engineering, Kansas State University

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PhD (2009) Chemical Engineering, Colorado School of Mines

B.S (2003) Chemical Engineering, Dalian University of Technology

Research area: First-principles methods, and molecular simulations for catalysis and novel material synthesis processes.

Graduate Students

Yao Du (1/2025 - present)

B.S. - Polymer Materials and Engineering, Beijing University of Chemical Technology (2013) 

M.S. - Polymer Materials and Engineering, Beijing University of Chemical Technology (2015)

Research interest: Machine learning interatomic potentials, molecular dynamics simulation, heterogeneous catalysis

Nabanita Mondal (8/2024 - present)

B.S. - Chemical Engineering, Bangaladesh University of Science  and Technology (2024) 

Research interest: Provskite modeling and synthesis

Zixian Wang (6/2024 - present)

B.S. - Chemical Engineering, Kansas State University (2017) 

M.S. - Chemical Engineering, Kansas State University (2019)

Research interest: In Situ DRIFTS, protonic ceramic materials 

Hao Deng (PhD candidate, 8/2021 - present)

B.S. - Safety Engineering, Hebei University of Technology (2017) 

M.S. - Chemical Engineering, Tianjin University (2020)

Research interest: Machine learning - neural network potentials, molecular dynamics simulation, crystal nucleation

Chaoran (Gary) Huang (PhD candidate, 8/2018 - )

B.S. - Chemical Engineering, Kansas State University (2015)

M.S. - Chemical Engineering, Kansas State University (2017)

Research interest: Ammonia synthesis

Undergraduate Students

Alumni

Narges Manavi (1/2018 -10/2021)

B.S. - Chemical Engineering, Isfahan University of Technology (2009) 

M.S. - Chemical Engineering, Amirkabir University of Technology (2013)

Research interest: DFT calculations and micokinetic modeling, CO2-to-methanol conversion, dry reforming of methane

Current: California Air Resources Board

Jiayi (Jason) Xu (PhD 2021)

B.S. - Chemical Engineering, Kansas State University (2016)

Research interest: Oxide and solid acid/base catalysis, ORR on carbon-based catalysts

Current: Staff scientist at Argonne National Lab

Jiahan Li (Co-advised with Prof. Jim Edgar)

B.S. - Applied Chemistry, Wuhan University (2010)

M.S. - Applied Chemistry, Wuhan University (2012)

Research interest: Hexagonal boron nitride growth using metal flux method and modeling

Current: Postdoc at University of New Mexico

Nannan Shan (PhD 2019)

M.S. - Chemical Eng. & Technol., Beijing University of Chemical Technology (2013)

B.S. - Applied Chemistry, Qingdao Agricultural University (2010)

Research interest: First-principles based electrocatalysis modeling, ammonia synthesis via step catalysis

Current: Computational Scientist at Purdue University High-Performance Computing Center

Song Liu (PhD 2018)

Co-advised with Prof. Jim Edgar

B.S. - Chemical Engineering, Beijing University of Chemical Technology (2013)

Research interest: Molecular simulations and synthesis of low-dimensional single crystal growth in molten metal solutions

Current: Chinese Academy of Science

Mingxia Zhou (PhD 2018)

B.S. - Chemical Engineering, Beijing University of Chemical Technology (2013)

Current position: Postdoc at Argonne National Lab

Current: Professor at China University of Petroleum