About

Brandon C. Bukowski is an assistant professor in the Department of Chemical and Biomolecular Engineering at Johns Hopkins University. His research focuses on discovering new catalysts to promote a more sustainable future, utilizing computer modeling to develop technologies that responsibly and sustainably utilize conventional and emergent feedstocks to meet future energy needs. His group employs advanced tools from computational chemistry, molecular simulations, and data science to identify, understand, and engineer new catalysts, with particular interest in nanoporous catalysts such as zeolites and metal-organic frameworks, as well as supported metal and metal-oxide nanoparticles for highly selective chemical transformations. Bukowski's work aims to design optimal nanoporous materials that can have a transformative impact on energy and environmental challenges.

Research topics

• Chemistry
• Organic chemistry
• Nanotechnology
• Physics
• Computer Science
• Thermodynamics
• Physical chemistry
• Materials science
• Engineering physics
• Inorganic chemistry

Selected publications

• Reaction Pathways in the (De)hydrogenation of N‐Heterocyclic Liquid Hydrogen Carriers Over Supported Pd Catalysts

  ChemSusChem · 2026-05-20

  articleOpen access

  N‐heterocyclic aromatics can reversibly store H 2 in chemical bonds through (de)hydrogenation reactions at <473 K, but their reaction pathways remain incompletely understood. Here, we perform (de)hydrogenation reactions of (methyl)indoles over a Pd/Al 2 O 3 catalyst, combined with density functional theory (DFT) calculations of adsorbate binding on Pd surfaces. Hydrogenation proceeds through 2,3‐dihydroindole intermediates that further hydrogenate to 8H‐indoles. Hydrogenation occurs first at the pyrrole ring rather than the benzene ring, likely due to differences in resonance stability. In contrast, dehydrogenation of 8H‐indoles proceeds via initial dehydrogenation of the pyrrolidine ring, showing that the pyrrole ring is more reactive than the benzene ring in both reaction directions. (Methyl)indole adsorption free energies on Pd(111) weaken with the degree of hydrogenation but are broadly similar regardless of methyl group position. Dehydrogenation of 8H‐indoles forms 6H‐imine and/or 4,5,6,7‐tetrahydro intermediates which further dehydrogenate to indoles. Initial hydrogenation of indole rings yields predominantly cis ‐8H‐indoles ( cis/trans > 10), reflecting kinetically controlled syn‐facial H atom addition to planar‐bound indoles. At longer times, 8H‐indole cis/trans ratios decay toward equilibrium values ( cis/trans ∼ 2–3). In 8H‐indole dehydrogenation, cis/trans isomerization occurs in parallel with forward dehydrogenation steps. This work provides mechanistic insights into the (de)hydrogenation of N‐heterocyclic H 2 carriers over supported Pd catalysts.

  PublisherDOI

• High Temperature and Pressure Pure-Silica Zeolite Ammonia Adsorbents and Their Use in Pressure Swing Adsorption Separations

  Research Square · 2026-01-05

  preprintOpen access
  PublisherDOI

• Machine Learning Accelerated Interfacial Fluxionality in Ni-Supported Metal Nitride Ammonia Synthesis Catalysts

  SSRN Electronic Journal · 2025-01-01 · 1 citations

  preprintOpen accessSenior author
  PublisherDOI

• Microkinetic modeling of methane activation in Mo/ZSM-5 with machine learning potentials

  Journal of Catalysis · 2025-12-24

  articleSenior authorCorresponding
  PublisherDOI

• High Temperature and Pressure Pure-Silica Zeolite Ammonia Adsorbents and Their Use in Adsorption-Enhanced Catalytic Reactors

  Research Square · 2025-12-09

  preprintOpen accessSenior author
  PublisherOA PDFDOI

• Earth-Abundant Manganese Nitride Catalysts for Mild-Condition Ammonia Synthesis

  ACS Catalysis · 2025-03-06 · 7 citations

  articleCorresponding

  Developing advanced catalytic materials for mild-condition ammonia (NH3) synthesis is essential for improving the energy efficiency of the industrial Haber-Bosch process. Here, we report a ζ-phase manganese nitride (MnN0.43) catalyst for low-temperature NH3 synthesis. The as-synthesized MnN0.43 catalyst is protected by a carbon shell, allowing for the storage and processing of the air-sensitive metal nitride under ambient conditions. After activation in situ, the MnN0.43 catalyst exhibits high activity for NH3 synthesis at 250–350 °C, surpassing the conventional noble metal based Ru/MgO catalyst. A combination of kinetic, chemisorption, isotope labeling and computational studies indicate that a nitrogen vacancy-mediated associative mechanism accounts for the catalytic enhancements. Our work highlights the great potential of earth-abundant transition metal nitrides for catalyzing mild-condition NH3 synthesis.

  PublisherDOI

• Exploring the Structure and Function of Rare-Earth Elements Incorporated into Zeolite Catalysts

  ACS Catalysis · 2025-07-09 · 8 citations

  articleSenior authorCorresponding

  Rare-earth element (REE) incorporation into dealuminated zeolites has been shown to catalyze a variety of selective oxygenate transformations, including ethanol to olefins, yet the structure and function of REE-incorporated Lewis acid zeotypes remain unclear. In this study, we proposed five yttrium acid site configurations and evaluated each against experimental physicochemical characterization techniques including X-ray absorption spectroscopy and pyridine Fourier transformed infrared spectroscopy (FTIR). Our analysis identified three fundamental site motifs, defect-open, dehydrated defect-open, and geminal hydroxyl, stabilized by adjacent silanol defects and hydroxyl groups that agreed with spectroscopic characterization. By comparing ethanol dehydration kinetics, we identified that interconvertible defect-open and dehydrated defect-open sites are kinetically relevant for catalytic turnovers. The three yttrium open site structural motifs from Y/deAlBeta were extended to 14 other REEs (La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu) to explore trends in Lewis acid strength, assessed via pyridine adsorption energies and supported by experimentally measured pyridine FTIR. A linear correlation between Lewis acid strength and highest occupied molecular orbital + lowest unoccupied molecular orbital energies was established, offering a predictive framework for understanding structure–function relationships in REEs incorporated into dealuminated Beta zeotypes. These findings provide molecular-level insight into REE incorporation and its role in tuning Lewis acid strength for the selective catalytic transformation of biomass-derived oxygenates into chemicals and liquid fuels.

  PublisherDOI

• Machine learning accelerated interfacial fluxionality in Ni-supported metal nitride ammonia synthesis catalysts

  Journal of Catalysis · 2025-05-27 · 6 citations

  articleSenior authorCorresponding
  PublisherDOI

• Opportunities for Connecting Computational and Experimental Approaches to Design Zeolite Catalysts for Ethanol-to-Olefin Reactions

  ACS Catalysis · 2025-09-29 · 3 citations

  articleSenior author
  PublisherDOI

• Cu Evolution over Bimetallic Cu‐Y/Beta Zeolite Under H ₂ and Ethanol Atmospheres: Unveiling the Role of Diatomic Metal–Metal Interactions

  Angewandte Chemie · 2025-09-29

  articleCorresponding

  Abstract Understanding the dynamic evolution of Cu species under varying environmental conditions is critical for addressing challenges related to the activity and the stability of copper‐based catalysts in thermo‐, photo‐, and electrocatalysis. However, metal–metal interactions between dual single atoms and their effects on Cu evolution after exposure to different environmental molecules remain underexplored. Herein, we synthesized bimetallic Cu‐Y/Beta catalysts with dual single‐atom Cu and Y sites and monometallic Cu‐Beta catalysts with isolated Cu sites in dealuminated Beta zeolites. By varying Cu and Y compositions, diatomic interactions were studied under H 2 and ethanol atmospheres. With 6 wt% Y loading, approximately 0.4 wt% of Cu species in Cu‐Y/Beta remained partially oxidized as Cu(I) after reduction in pure H 2 at 350 °C, in contrast to the full transition to metallic Cu observed in Cu‐Beta. Combining X‐ray absorption spectroscopy with kinetic studies revealed that metallic Cu became the predominant species after reduction with H 2 as Cu loading increased from 0.4 to 1.7 wt%, quadrupling the initial ethanol dehydrogenation rate and demonstrating the dominant role of Cu(0) sites. Scanning transmission electron microscopy and density functional theory simulations indicated spatial proximity between dual single‐atom Cu and Y sites and elucidated Cu speciation controlled by diatomic interactions.

  PublisherDOI

Frequent coauthors

• Jeffrey Greeley

  21 shared

• Randall Q. Snurr

  Northwestern University

  15 shared

• Rajamani Gounder

  Purdue University West Lafayette

  14 shared

• Jason S. Bates

  University of Virginia

  13 shared

• Michael Tsapatsis

  7 shared

• Joseph T. Hupp

  6 shared

• Jiaxin Duan

  Beijing University of Chemical Technology

  6 shared

• Mingze Zheng

  Tianjin Polytechnic University

  5 shared

Labs

• Bukowski GroupPI

Education

• Doctor of Philosophy, Chemical Engineering

  Purdue University

  2019

Awards & honors

• Department of Energy’s Early Career Research Program Award
• Johns Hopkins Discovery Award (2024)
• Faculty Lectureship Award in Chemical Engineering
• Dick Reitz Fellow for the Center for Innovative and Strategi…
• Undergraduate Award for Teaching Excellence in a Senior Cour…