(6bj) Combining First-Principles Modeling and Nanomaterial Synthesis to Understand and Improve Environmental Catalysis

Ma, H., University of Notre Dame
Research Interests:

My research combines first-principles-based simulations under realistic conditions and synthesis of nanomaterials with controlled structures to understand and develop heterogeneous catalysis for emission control and aqueous contaminants removal. My postdoc work under the supervision of Dr. William Schneider is an example of a system where I integrate density functional theory calculations with my own microkinetic code to develop quantitative models suitable for direct comparison with experiments. These models are aware of surface coverage of reaction intermediates and water solvent to provide improved predictions. My PhD is a self-driven effort focusing on synthesis and characterization of size and composition-controlled nanometals for catalytic reduction of model contaminants in water. I elucidated multiple structure-activity relationships for catalytic water treatment.

My expertise is in both computational simulation and experimental catalysis and I plan to couple my skills and expand my research to the following fields:

1) Development of molecular understanding of heterogeneous catalysis in aqueous phase by building sufficient solvent-aware models and validating the predictions with in-situ surface vibrational spectroscopy at solid-liquid catalytic interfaces.

2) Catalyst screening by modeling & simulation and preparation of robust metal–metalloid alloys for environmental catalysis in complicated matrices.

3) Development of plasma-electron-driven processes coupled to heterogeneous catalysis for aqueous reactions relevant to recalcitrant contaminant destruction and chemical synthesis.

Teaching Interests:

My goal is to educate future generations of engineers and my teaching philosophy is to stimulate self-learning and prepare students for current environmental and energy challenges. I look forward to teaching core undergraduate courses in Chemical Engineering, including thermodynamics, reaction engineering and chemical engineering labs, and graduate courses such as computational chemistry and math methods for engineering. While a graduate student, I have served as a teaching assistant for five semesters covering topics on thermodynamics, transport and kinetics. I am particularly interested in training undergraduate students on engineering programming with emphasis on data science and teaching graduate students with essentials of molecular modeling. I have also enjoyed mentoring several graduate and visiting students and I have realized that teaching is my passion throughout my academic career.


  1. H. Ma, S. Li, H. Wang, and W. F. Schneider, “Water-mediated reduction of aqueous N-nitrosodimethylamine on Pd,” Environmental Science & Technology, 2019, in press.
  2. H. Ma and W. F. Schneider, “Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities,” ACS Catalysis 2019, 9, 2407-2414.
  3. 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.
  4. 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.
  5. H. Ma, and C. Na, “Isokinetic temperature and size-controlled activation of ruthenium-catalyzed ammonia borane hydrolysis,” ACS Catalysis, 2015, 5, 1726-1735.
  6. 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.
  7. 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.