The Goldsmith Lab

Modeling Catalysts and Materials for a Sustainable Future

University of Michigan - Department of Chemical Engineering


The Goldsmith Lab is dedicated to training the next generation of researchers to solve major societal challenges pertaining to energy and the environment. Our lab has expertise in first-principles computational modeling and data science to understand and predict catalysts and materials for use in sustainable chemical production, energy storage, and pollution reduction. Our research is supported by external grants from the National Science Foundation, Department of Energy, Army Research Laboratory, Office of Naval Research and American Chemical Society, as well as private corporations and foundations. See the summaries below for more information about our current research thrusts and research highlights.

Catalysts and materials for a sustainable future

Click the poster for more infomation about our research group's thrusts, namely: (i) Thermo- and electro-catalysis for CO2 and water pollution remediation; (ii) Machine learning to accelerate catalyst design and discovery; and (iii) Catalysis and materials for renewable energy generation, storage, and use. The poster highlights recent and ongoing research in our lab, as well as tools used and developed by our group. This work has been made possible by the efforts of many graduate, undergraduate, and postdoctoral scholars, as well as collaborators and agencies such as the NSF, DOE, ACS, ARL, and Microsoft.

Machine learning for heterogeneous catalysis

The power of machine learning has just begun to be harnessed in heterogeneous catalysis research, with much room remaining for advancement. Our lab is using machine learning to: (1) Accelerate catalyst screening; (2) Find structure-property relations in catalysis data; (3) Create interatomic potentials for rapid catalyst simulation; and (4) Analyze catalytic mechanisms. Perspective and opinion articles we wrote on some of these topics can be found here and here. Recent collaborative works with Prof. Suljo Linic and his lab showed how interpretable machine learning can be used to shed light on geometric and electronic-structure descriptors of catalysts (read here, here, and here).

Electrocatalytic conversion of wastewater pollutants

Electrocatalysis is a promising approach to sustainably remediate pollutants in wastewater. One major wastewater pollutant is nitrate (NO3⁻). Nitrate pollution of aquatic ecosystems and drinking water has become a serious problem around the world and poses a threat to human health and the environment. To help address this challenge, we are studying the reaction mechanism for nitrate reduction on different electrocatalysts, with the goal to engender the design of improved catalysts. Our predictions are validated and refined through experimental collaborations. Read here, here, and here. We are also supported by the ARL to understand how solution composition (e.g., ions in water) affect organic molecule adsorption and oxidation (read here).

Single atom and nanocluster catalysis

Single atoms and nanoclusters can show dramatically different activity, selectivities, and stabilities for a variety of important reactions, e.g., the reverse water gas shift reaction, C-H activation, and CO oxidation. In collaboration with General Motors and Tianjin University, we recently reported the use of isolated Pt1 atoms on ceria as “seeds” to develop a Pt-O-Pt ensemble, which is well-represented by a Pt8O14 model cluster that retains 100% metal dispersion. The Pt atom in the ensemble is 100–1000 times more active than their single-atom Pt1/CeO2 parent in catalyzing the low-temperature CO oxidation under oxygen-rich conditions. Read article here. Our lab has also recently published related articles in this thematic area (read here and here).

Redox chemistry for energy storage

Understanding the interfacial chemical physics and redox reactions on electrocatalysts will directly impact energy storage applications, enabling lower cost, higher energy/power density systems. A molecular level understanding of electrochemistry can be enabled by carefully combining controlled first-principles modeling with kinetic measurements and spectroscopy. We are working to understand the molecular structure and redox kinetics of metal ions and organic molecules for their use in redox flow batteries. In collaboration with Prof. Nirala Singh's lab, we have studied the V2+/V3+ redox couple (read here and here, here) and the the Ce3+/Ce4+ redox couple (read here). As part of a Microsoft Climate Research Initiative, we are studying organic molecules for use in redox flow batteries (e.g., read here).

Conversion of bio-oil to fuels and chemicals

Our world's addiction to fossil fuels for transportation is unsustainable and emits huge amounts of greenhouse gases like CO2. The need to supply energy for transportation in a sustainable manner has motivated ongoing efforts to replace fossil fuels with renewable and CO2-neutral transportation fuels. One promising strategy is to produce transportation-grade fuels from biomass waste (e.g., bio-oil consisting of oxygenated aromatic lignin byproducts) through electrocatalytic hydrogenation (ECH) using renewable electricity, with an accompanying oxidation reaction such as water oxidation. Our work aims to understand the electrocatalytic conversion of bio-oils at an atomistic level to help design improved catalysts (e.g., read here and here).

[Research Highlights Archive]



Bryan R. Goldsmith
Download CV here

Prof. Goldsmith is an Associate Professor of Chemical Engineering. He obtained his BS in chemical engineering at the University of California Riverside (2010) and his PhD in chemical engineering with Baron Peters at the University of California Santa Barbara (2015). Before joining Michigan in 2017, he was a Humboldt Postdoctoral Fellow in the Theory Department at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany. Prof. Goldsmith's overarching research goals are to use first-principles computational modeling and data science tools to understand and design catalysts and materials for sustainable chemical conversion, pollution reduction, and energy generation/storage. He is currently serving as Past-President of the Michigan Catalysis Society and as an early career advisory board member of the Journal of Catalysis and Chem Catalysis.
Email: bgoldsm <at>

    Selected Awards and Honors
  • NSF CAREER Award, 2023
  • 1938E Award (College of Engineering, University of Michigan), 2023
  • ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry, 2022
  • Featured as a "Movers & Shakers" in Catalysis, The Catalyst Review magazine, 2022
  • AIChE 35 under 35 Award (Energy and Environment Category), 2020
  • Dow Corning Assistant Professorship, 2020
  • ACS PRF Doctoral New Investigator, 2020
  • U.S. Delegate to the 67th Lindau Nobel Laureate Meeting on Chemistry, 2017


Bolton Tran
Postdoctoral Researcher (2023-)

Hoang (Bolton) Tran obtained his Ph.D. in Chemical Engineering at the Pennsylvania State University in 2023. He worked with Prof. Mike Janik and Prof. Scott Milner to understand solvation effects in condensed-phase catalysis, particularly at the electrode/electrolyte interface. In his postdoc at UMich, he will work on modeling electrocatalytic C-N coupling reactions on single-atom alloys encapsulated in ion-conducting polymers. His hobbies include dancing, playing guitar, and spending time with his cats.
Email: TBD <at>


Alyssa Schubert
Schmidt AI in Science Postdoctoral Fellow (2023-)

Alyssa Schubert obtained her B.S. in Biomathematics at Florida State University in 2018 before completing her Ph.D. in Environmental Engineering at the University of Michigan in 2023. She is interested in drinking water research at the intersection of science and policy, including drinking water quality at the point-of-use. She is also interested in science and risk communication around drinking water. During her postdoc, she will use machine learning techniques to generate data-driven models of lead breakthrough in drinking water filters. In her spare time, she enjoys reading, weightlifting, live music, playing tennis, and hiking.
Email: alschub <at>


Weichi Yao
Schmidt AI in Science Postdoctoral Fellow (2023-)

Weichi Yao obtained her Ph.D. in Statistics at New York University in 2023. During her time at UMich, Weichi will be working on developing new AI architectures inspired by the fundamentals in chemistry and material science. In particular, she is excited about developing representation learning and generative modeling algorithms on discovering new materials and extrapolating to new domains. She collaborates between the Goldsmith Lab and Prof. Yixin Wang’s Machine Learning group. In her spare time, she takes pleasure in playing the violin and hiking. She also enjoys comedy shows, musicals, and operas.
Email: weichiy <at>


Rong (Rocky) Ye
Postdoctoral Researcher (2022-)
Download CV here

Rocky Ye completed his Ph.D. in Physical Chemistry at the University of California, Berkeley, where he worked with Profs. Gabor Somorjai and Dean Toste on bridging the gaps between heterogeneous and homogeneous catalysis. Afterward, he moved to Cornell University as a Presidential Postdoc Fellow to work with Prof. Peng Chen on using single-molecule fluorescence microscopy to study ligand adsorption on metal nanoparticles and Ru-catalyzed polymerization reactions with high spatial and temporal resolution. At UMich, Rocky will work on machine-learning-guided alloy nanoparticle synthesis, characterization, and catalytic reaction studies. He enjoys reading and running.
Email: rongye <at>


Cameron Gruich
Ph.D Student (2021-)

Cameron completed his B.S. in Chemical Engineering at Mississippi State University (2021). During his undergraduate studies, Cameron acquired two years of industrial experience via a co-op internship where he was trained as a process improvement engineer. He is a NSF Graduate Research Fellow (2020). His research interests include heterogeneous catalysis, renewable energy, data science, and uncertainty quantification. In his free time, Cameron enjoys drawing, live music, and running.
Email: cgruich <at>


Ankit Mathanker
Ph.D Student (2021-)
Download CV here

Ankit Mathanker earned his B.Tech.(Honors) in Chemical Engineering from the Indian Institute of Technology (Indian School of Mines) Dhanbad in 2017. After working for a brief period in the Polyplex Corporation Ltd. as a management trainee, Ankit moved to Canada for higher studies. He obtained M.S. in Chemical Engineering from the University of Alberta, Edmonton in 2020, where he worked with the Rajender Gupta group on Hydrothermal liquefaction of lignocellulosic biomass to produce biofuels. His research interests include first-principles modeling of catalytic systems, renewable energy, environment, and machine learning. Ankit likes participating in outdoor events and can often be found playing badminton and squash in NCRB.
Email: ankitma <at>


Oluwatosin Ohiro
Ph.D Student (2021-)

Oluwatosin obtained a B.S in Petroleum and Gas Engineering at the University of Lagos in 2018. He worked as a reservoir engineer and a member of the asset management team in Aiteo Eastern Exploration and Production Company, where he gained valuable experience in brownfield asset operations in the Niger Delta. His research interest includes understanding and characterizing amorphous catalytic systems, machine learning applications in heterogeneous catalysis, and global energy policy.
In his free time, Oluwatosin enjoys playing soccer, music, and coding.
Email: oohiro <at>


Chenggong Jiang
Ph.D Student (2022-)
Download CV here

Chenggong Jiang completed his B.S. in Chemical Engineering at Tianjin University (2019). After that, he received his master's degree at Tianjin University in 2022. His research interests include computational modelings for catalysis and materials with density functional theory and machine learning. In his free time, Chenggong enjoys swimming, playing badminton, cooking, hiking, and traveling.

Email: chenggoj <at>


Dean Sweeney
Ph.D Student (2024-)

Dean completed his B.S. in Chemical Engineering at West Virginia University in 2023. During his undergraduate studies, he competed two years of industrial experience as a co-op Process Engineer for Ingevity Corporation and a Climate and Energy Analysis intern for DOE contractor KeyLogic Systems. His undergraduate research focused on the design and operation of membrane reactors for advanced hydrogen production. His current research interests include electrocatalysis, renewable energy, data science, and machine learning. In his free time, Dean enjoys staying active, reading, and hanging out with friends.
Email: dmsween <at>


Roshini Dantuluri
Ph.D Student (2024-)
Download CV here

Roshini Dantuluri completed her BTech from MVGRCE (affi. JNTUK) in 2021 and subsequently pursued an MTech in Chemical Engineering at Indian Institute of Technology Kanpur (2023). During her Master's program, she worked on machine-learning-aided discovery of catalysts for the hydrogen evolution reaction (HER). Her current research interests include computational catalysis, renewable energy, and data science. Roshini enjoys backpacking, reading and meditating in her free time.
Email: droshini <at>


Maurycy Krzyzanowski
Ph.D Student (2024-)

Maurycy Krzyzanowski obtained his B.S. in Chemical Technology from Warsaw University of Technology in 2023. During his undergraduate studies, he worked with Prof. Artur Kasprzak on synthesizing novel organic compounds, such as molecular cages or sumanene derivatives. Maurycy developed his interest in density functional theory (DFT) during this time and contributed to each of his projects by performing comprehensive DFT calculations. More recently, he has also developed an interest in data science and aims to use it as an aid to various computational methods such as DFT. His current research project is about integrating data science and DFT to study the electrocatalytic hydrogenation of terpenes with the aim of developing sustainable aviation fuels. In his free time, Maurycy enjoys trying out new restaurants, shopping, video games, and listening to music. He also likes to have a pleasant banter at the coffee shop with a cigar in his hand.
Email: mkrzyzan <at>


Yifei Liu
Undergraduate (2023-)

Yifei Liu is an undergraduate student pursuing Chemical Engineering at the University of Michigan. His current research interests include sustainable energy, battery materials, and DFT. Yifei enjoys playing ultimate frisbee and basketball, photography and traveling.
Email: yfliu <at>


Katelyn Spress
Undergraduate (2023-)

Katelyn Spress is an undergraduate student pursuing a degree in chemical engineering. She has been a part of the Goldsmith Lab since September 2023, working under Alyssa Schubert on the topic of water filter lead breakthrough. In her free time Katelyn enjoys sewing and the outdoors.
Email: katelys <at>


Postdoctoral and PhD Researchers

Prof. Jin-Xun Liu (2019)
Dr. Zixuan Wang (2021)
Dr. Frank Doherty (2022)
Dr. Jacques Esterhuizen (2022)
Dr. Isaiah Barth (2023)
Dr. Samuel Young (2023)
Dr. Riley Vickers (2024)

M.S. Researchers

Alireza Golkarieh (2022)
Rucha Railkar (2021)
Eunbyeol Ko (2020)
Dapeng Zhang (2021)

Undergraduate Researchers

- Jayden Elliot (ChE, UofM, Distinguished Achievement Undergraduate Award in Chemical Engineering, 2022-2023)
- Varun Madhavan (ChE, IIT-KGP, 2022-2023)
- Daniel Pert (ChE, UofM, 2020-2023; PhD student at CMU)
- Longbang Liu (Chemistry, USTC China, 2022-2023)
- Mariam Fahmy (ChE, UofM, 2022)
- Dylan Herrera (ChE, UofM, 2019-2022, UROP Scholar, 1st Place 2021 AIChE Undergraduate Student Poster Competition Award)
- Jane Burnett (ChE, UofM, 2020-2021)
- Jonathan Lee (ChE, UofM, 2020-2021, SURE Scholar, MIT and SULI Research Intern; PhD student at UPenn)
- Alexandra Tomlison (ChE, UofM, 2019-2020)
- Eric Musa (ChE, UofM, 2018-2021, 1st Place 2020 AIChE Undergraduate Student Poster Competition Award; Now at Intel)
- Jacob Florian (ChE, UofM, 2017-2020, Churchill Scholar, Goldwater Scholar, Harvard Amgen Scholar; PhD candidate and NSF GRF at Stanford)
- Abhimanyu Swaroop (MSE, IIT Madras, 2020 Summer Research Intern; Master Student at Columbia)
- Alex King (ChE, UofM, 2020; PhD candidate and NSF GRF at UC Berkeley)
- Andres Fernandez (ChE, UofM, 2019-2020)
- Ved Bhagwat (ChE, UofM, 2019)
- Connor Broussard (ChE, UofM, 2018-2019; MS at UofM)
- Jonathan Altes (ChE, UofM, 2019)
- Hani Elhasan (ChE, UofM, 2019)
- Erich Shan (CS, UofM, 2017-2018, UROP Scholar)


* = corresponding author(s),    = Goldsmith lab members,   # = undergraduate author,    ^ = equal contributions;   & = co-advised

Online collections of our publications:
  • ResearcherID: K-9502-2014
  • ORCID: 0000-0003-1264-8018
  • Scopus: 55773895600
  • Google Scholar
  • Research Gate
  • NEWS

    2/23/2024: Dr. Sam Young's last day in the lab. We wish you the best in your next endeavor as a research fellow at the Army Research Laboratory.

    9/18/2023: Photo of us after our group potluck at Olson Park!

    08/24/2023: Congratulations to Dr. Isaiah Barth for defending his PhD thesis titled "Understanding the Aqueous-phase Adsorption and Hydrogenation of Model Bio-oil Molecules on Metals and Alloys".

    08/10/2023: Congratulations to Dr. Sam Young for defending his PhD thesis titled "Heterogeneous Electrocatalysts for Aqueous Nitrate Reduction and Nitrogen Chemistry".

    06/30/2023: Goldsmith is leading a $1.3M grant from W. M. Keck Foundation to improve urea fertilizer production and reduce CO2 emissions. Read more here.

    05/21/2023: Prof. Goldsmith is promoted to associate professor with tenure (effective 9/1/23)!

    05/2023: Congrats to Cameron, Tosin and Ankit for passing their PhD thesis proposal exams!

    03/19/2023: Congrats to Prof. Goldsmith for being awarded the 1938E Award. Considered one of the most prestigious awards given by the College, the 1938E is given to only one assistant professor in the College each year in recognition of exceptional mentorship, teaching and contribution to their department.

    03/19/2023: Congrats to Jayden Elliot for being awarded the distinguished academic achievement award and the A.D. Moore Award -- two awards from the College of Engineering.

    2/10/2023: We had a fun time fowling (football bowling) with the Singh group at the Fowling Warehouse in Ypsi.

    01/07/2023: Congrats to Prof. Goldsmith for winning the NSF Faculty Early Career Development Program (CAREER) Award! This award will provide the lab five years of financial support to enhance the conversion of nitrate into valuable ammonia for waste management across industry, food, and water systems.

    10/8/2022: We had a great time at the 43rd Michigan Catalysis Society Symposium. Congrats to Cameron for being award first place prize for his poster presentation on uncertainty quantification of ML models for catalysis.

    9/27/2022: Goldsmith lab members recieved two presentation awards at the UofM ChE Grad Symposium. Sam was awarded 3rd place for his research presentation on perovskite oxynitrides. Cameron was awarded 3rd place for his poster presentation on uncertainty quantification of deep neural networks in catalysis. Congrats!

    9/7/2022: Congratulations to Frank Doherty for defending his thesis titled "Atomistic modeling for CO2 reduction using thermal, plasma, and electrocatalysis" and obtaining his PhD degree in Chemical Engineering. Frank was among the first two PhD students in the lab -- an end of an era! We look forward to seeing what you do next.

    8/24/2022: Congrats to Prof. Goldsmith and the other awardees for receiving the OpenEye Outstanding Junior Faculty Award in Computational Chemistry by the ACS COMP Division.

    8/22/2022: Prof. Goldsmith has been awarded a grant with Prof. Linic and Prof. Wang from NSF EAGER ADAPT on causal representation learning for catalysis. Thank you NSF for the support!

    8/20/2022: Congratulations to Jacques Esterhuizen for defending his thesis titled "Accelerating the design and discovery of heterogeneous catalysts using machine learning" and obtaining his PhD degree in Chemical Engineering. We wish you the best in your feature endeavors at Amazon!

    7/16/2022: Samuel Young was awarded the J. Robert Beyster Computational Innovation Graduate Fellowship. Congratulations!

    7/3/2022: Excited to be part of the Microsoft Climate Research Initiative with Microsoft researchers, Anne McNeil (UofM, Chemistry) and David Kwabi (UofM, MechE). MCRI Grant.

    5/18/2022: Congratulations to Ankit, Tosin and Cameron for passing their first year doctoral candidacy exam with flying colors!

    4/24/2022: Congrats to Prof. Goldsmith for being featured as a Movers & Shakers in Catalysis by The Catalyst Review magazine.

    - Link to Lab News Archive


    The Goldsmith Lab is committed to educating the next generation of the STEM workforce and future chemical engineers through outreach and science communication. We host K-12 outreach events and contribute to various educational activities. Links to some of the educational activities we are involved in are provided below.

  • Chemical Engineering in Everyday Life - Student Poster Gallery

  • Chemical Engineering Safety Curriculum Initiative at Michigan

  • Life as a PhD Candidate, Amgen Scholars Summer Science Series, 2020

  • First Generation Engineering Program at UofM

  • Answers on uora by Prof. Goldsmith


    Current and Past Sponsors

    W. M. Keck Foundation
    Army Research Office, Environmental Chemistry
    Office of Naval Research, Operational Endurance
    National Science Foundation, CBET, Catalysis, CAREER
    National Science Foundation, CBET, DMREF
    National Science Foundation, CBET, Electrochemical Systems
    National Science Foundation, CHE, ADAPT, Chemical Catalysis
    Department of Energy, Fusion Energy Science
    Microsoft Climate Research Initiative
    American Chemical Society, Petroleum Research Fund
    Carbon Neutrality Accelerator Program, Graham Sustainability Institute
    Michigan Institute for Data Science
    Michigan Institute for Computational Discovery & Engineering
    Department of Energy, National Energy Research Scientific Computing Center
    NSF XSEDE Computing Center


    Bryan R. Goldsmith
    [Faculty webpage]
    ☎    (734) 764-3627
          University of Michigan
    Department of Chemical Engineering
    B28-2044W North Campus Research Complex
    2800 Plymouth Road, Ann Arbor
    Michigan, 48109-2136