2024 AIChE Annual Meeting

(4kw) Bridging the Gaps in Modelling Heterogeneous Catalysis Under Realistic and Dynamic Conditions

Author

Yang, K. - Presenter, North Carolina State University
Research Interests:

Computational catalysis has emerged as a powerful tool for rational catalyst design, particularly in the realm of heterogeneous catalysis. Its advantages lie in its cost-effectiveness and predictive capabilities, which offer a viable alternative to the time and resource-intensive experimental approaches. However, the accuracy of computational modeling heavily relies on the precise identification of reaction mechanisms and the calculation settings. Conventional computational catalysis techniques are often limited in their ability to simulate realistic and dynamic conditions encountered in practical catalytic systems. Accurate modeling and interpretation of catalytic environments are needed to describe the dynamic surface structure induced by temperature, pressure, gas compositions, electrode potentials and support interactions.

To address these challenges, my research primarily centers on providing realistic multiscale calculations/modelling for catalytic processes. Besides employing quantum chemical calculations such as density functional theory (DFT) and ab initio molecular dynamics (AIMD) methods, I also combine the computed results with microkinetic and multi-physics simulations. The high-throughput workflows and machine learning-based approaches can also be integrated with the ab initio results, which I aim to gain insights into catalytic mechanisms, active site structures, and reaction pathways. Rational catalyst design principles are subsequently developed based on such information. This systematic and synergistic approach holds great promise for accelerating the development of tailored catalysts especially under reaction conditions and applications. The ultimate goal of my research is to contribute to the advancement of catalytic materials research and gain deeper understanding of reaction mechanisms in the fields such as energy conversion, chemical synthesis, and environmental remediation.

Early career research aims:

  1. Development of fast and accurate computational simulation methods for electrochemical processes and conditions
  2. Microkinetic study for complex surfaces and reaction networks
  3. Rational catalyst screening by high-throughput workflow and machine learning
  4. dynamic structural evolution induced by changes in external environment

Research summary:

My previous research focused on the modelling of catalytic processes under realistic and dynamic conditions. Below are some key contributions of my previous works and the selected publications are listed at the end:

  1. Developed high-throughput calculation workflow and screened perovskite oxides for CO2 capture and utilization at high temperature and under dynamically changing CO2 and oxidizing/reducing environments.
  2. Combined DFT, microkinetic and degree of rate control analysis to study the reaction mechanisms and the during the thermal oxidation of ammonia on the Ag surfaces.

Teaching interests:

Teaching is a sacred endeavor for me, one that carries the profound responsibility of nurturing students' pursuit of truth and fostering their creativity. This philosophy guides my teaching approach, rooted in cultivating a deep understanding of the subject matter while making the process interesting and practical. In essence, my teaching philosophy is student-centered and application-focused. For example, I will utilize computational methods assisted by animations, rendering software, and coding to solve problems or simulate real-world phenomena, which stimulates students' interest and allows them to organically develop holistic skills.

Through my PhD and postdoc years, I have been actively involved in teaching and mentoring activities, such as workshops on teaching certificates and leadership certificates. I have also mentored students as a teaching assistant for Physical Chemistry with experiments and Structural Chemistry courses. Additionally, I have outreached to high school students from financially disadvantaged families. I truly appreciate and am proud of these experiences, in which I witnessed students gaining knowledge and confidence.

Given my research background, I would be interested in instructing core chemical engineering courses such as Thermodynamics, Reaction Kinetics, Furthermore, I would be interested in developing elective courses such as Computational Catalysis/Catalyst Design, Fundamentals in Heterogeneous Catalysis, and Molecular Modeling. I am willing to curate my teaching materials and styles to meet the needs and future direction of the department. I am also committed to continuously improving my teaching skills by seeking feedback from students, incorporating innovative teaching methodologies, and staying in tune with the latest developments in the field.

Selected publications (16 publications in total, 11 first/co-first authored)

  1. K. Yang, B. Yang, Identifying the reaction network complexity and structure sensitivity of selective catalytic oxidation of ammonia over Ag surfaces. Applied Surface Science 2022, 584, 152584, doi.org/10.1016/j.apsusc.2022.152584
  2. K. Yang, J. Liu, B. Yang, Electrocatalytic oxidation of ammonia on Pt: Mechanistic insights into the formation of N2 in alkaline media. Journal of Catalysis 2022, 405, 626-633, doi.org/10.1016/j.jcat.2021.10.029
  3. K. Yang, J. Liu, B. Yang, Mechanism and Active Species in NH3 Dehydrogenation under an Electrochemical Environment: An Ab Initio Molecular Dynamics Study. ACS Catalysis 2021, 11 (7), 4310-4318, doi.org/10.1021/acscatal.0c05247
  4. K. Yang, B. Yang, Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces. Faraday Discussions 2021, 229 (0), 50-61, doi.org/10.1039/C9FD00122K
  5. K. Yang# (co-first author), J. Zaffran#, B. Yang, Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor. Physical Chemistry Chemical Physics 2020, 22 (2), 890-895, doi.org/10.1039/C9CP04885E
  6. K. Yang, B. Yang, Identification of the Active and Selective Sites over a Single Pt Atom-Alloyed Cu Catalyst for the Hydrogenation of 1,3-Butadiene: A Combined DFT and Microkinetic Modeling Study. Journal of Physical Chemistry C 2018, 122 (20), 10883-10891, doi.org/10.1021/acs.jpcc.8b01980
  7. K. Yang, B. Yang, Surface Restructuring of Cu-based Single-atom Alloy Catalysts under Reaction Conditions: The Essential Role of Adsorbates. Physical Chemistry Chemical Physics 2017, 19 (27), 18010-18017, doi.org/10.1039/C7CP02152F
  8. C. Ruan#, K. Yang#, C. Beckett, W. Martin, E. D Walter, W. Hu, J. Liu, N. Zayan, B. Lessin, J. K Faherty, R. Akutsu, J. Hu, F. Li, Hydrogenation of nitrobenzene to aniline at ambient conditions on pure metals, Journal of Catalysis 2024, 432, 115428, doi.org/10.1016/j.jcat.2024.115428
  9. X. Yuan#, K. Yang#, C. Grazon, C. Wang, L. Vallan, J.-D. Isasa, P. M. Resende, F. Li, C. Brochon, H. Remita, G. Hadziioannou, E. Cloutet, J. Li, Tuning the Aggregates of Thiophene-based Trimers by Methyl Side-chain Engineering for Photocatalytic Hydrogen Evolution. Angewandte Chemie International Edition 2024, 63 (1), e202315333, doi.org/10.1002/anie.202315333
  10. X. Pu#, K. Yang#, Z. Pan, C. Song, Y. Lai, R. Li, Z.-L. Xu, Z. Chen, Y. Cao, Extending the solid solution range of sodium ferric pyrophosphate: Off-stoichiometric Na3Fe2.5(P2O7)2 as a novel cathode for sodium-ion batteries. Carbon Energy 2023, e449, doi.org/10.1002/cey2.449
  11. S. Zou#, B. Lou#, K. Yang#, W. Yuan, C. Zhu, Y. Zhu, Y. Du, L. Lu, J. Liu, W. Huang, B. Yang, Z. Gong, Y. Cui, Y. Wang, L. Ma, J. Ma, Z. Jiang, L. Xiao, J. Fan, Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation. Nature Communications 2021, 12 (1), 5770, doi.org/10.1038/s41467-021-25984-8