(3bv) Theory-Guided Design of Plasma and Environmental Catalysis

Ma, H., University of Notre Dame
Research Interests

My research combines (1) machine learning, (2) first-principles simulations and (3) nanomaterials synthesis to understand and develop plasma and environmental catalysis. My postdoc work under the supervision of Dr. William Schneider centers on integrating density functional theory calculations with microkinetic models to develop quantitative catalysis models suitable for direct comparison with experiments. These models capture the essentials of plasma-catalyst and water-catalyst interactions to provide robust predictions for catalytic nitrogen fixation and emission control. My PhD is a self-driven effort focusing on synthesis and characterization of size and composition-controlled nanomaterials for catalytic reduction of model aqueous contaminants. I elucidated multiple structure-activity relationships for catalytic water treatment.

My expertise is in data science, molecular modeling and experimental catalysis. I plan to couple these skills to develop a research program on sustainable catalytic technologies focusing on the following themes.

  1. Machine-learning- and first-principles-guided discovery of metal–metalloid alloys for catalytic water treatment. (a) Development of machine learning algorithms complementary to physical models to discover important features in predicting the performance of alloys. (b) Development of material screening strategies with first-principles and microkinetic models appropriate for catalysis in water matrices. I will target PFAS and aqueous nitrogen pollution because of the emerging environmental concerns.
  2. Plasma catalysis-enabled hydrocarbon activation at ambient conditions. (a) Development of microkinetic models with molecular-scale coupling between plasma and surface reactions of hydrocarbon oxidation for emission control. (b) Design of effective plasma reactor/catalysts combinations to upgrade light hydrocarbons with oxidative and nonoxidative conversions. For both thrusts, I will start with theory-driven modeling and follow with experimental validation and exploration.

Teaching Interests

My goal is to educate my students to serve the society as next-generation professionals, scholars, and innovators. My teaching philosophy centers on stimulating self-learning and critical-thinking, bridging the gap between theory and practice, and fostering interpersonal skills. I look forward to teaching core undergraduate/graduate courses in Chemical Engineering, including thermodynamics, reaction engineering, computational modeling and chemical engineering labs. I would like to offer elective courses on data science, catalysis and environmental technologies. While a graduate student, I have served as a teaching assistant for five semesters covering topics on thermodynamics, transport, kinetics and environmental engineering. I am particularly interested in training students on engineering programming with emphasis on machine learning and computational simulation. I have enjoyed mentoring several graduate and visiting students and I have realized that teaching is my passion throughout my academic career.


  1. H. Ma, W. Schneider, DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation, Journal of Catalysis, 2020, 383, 322-330.
  2. H. Ma, S. Li, H. Wang, and W. F. Schneider, “Water-mediated reduction of aqueous N-nitrosodimethylamine on Pd,” Environmental Science & Technology, 2019, 53, 7551-7563.
  3. H. Ma and W. F. Schneider, “Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities,” ACS Catalysis 2019, 9, 2407-2414.
  4. H. Ma, H. Wang, P. Burns, B. McNamara, E. Buck, and C. Na, “Synthesis and preservation of graphene-supported uranium dioxide nanocrystals,” Journal of Nuclear Materials, 2016, 475, 113-122.
  5. H. Ma, H. Wang, T. Wu, and C. Na, “Highly active layered double hydroxide-derived cobalt nano-catalysts for p-nitrophenol reduction,” Applied Catalysis B: Environmental, 2016, 180, 471-479.
  6. H. Ma, and C. Na, “Isokinetic temperature and size-controlled activation of ruthenium-catalyzed ammonia borane hydrolysis,” ACS Catalysis, 2015, 5, 1726-1735.
  7. H. Ma, H. Wang, T. Wu, and C. Na, “Microwave-assisted optimization of platinum-nickel nanoalloys for catalytic water treatment,” Applied Catalysis B: Environmental, 2015, 163, 198-204.
  8. H. Wang,* H. Ma,* W. Zhen, D. An, and C. Na, “Multifunctional and recollectable carbon nanotube ponytails for water purification,” ACS Applied Materials & Interfaces, 2014, 6, 9426-9434. * These authors contributed equally.
  9. H. Ma, Y. Li, and Y. Liu, Preparation of refuse-derived fuel using screening residues of municipal solid waste and its combustion characteristics, Environmental Engineering, 2012, 4, 96-100.
  10. H. Ma, Y. Ho, and H. Fu, Solid waste related research in Science Citation Index Expanded, Archives of Environmental Science, 2011, 5, 89-100.