The Goldsmith Lab

Modeling Catalysts and Materials for Sustainable Energy & Chemicals

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 to understand catalysts and materials under realistic conditions. Using this knowledge, we aim to generate a platform for the design of new catalysts and materials for use in sustainable fuel production, energy storage, and pollution reduction. See the summaries below for more information about our current research thrusts and recent research highlights.

Catalysts and materials for a sustainable future

Click the poster for info about some of our research group thrusts, namely: (i) Understanding nanoclusters and single atom catalysts supported by metal oxides for sustainable chemical conversion; (ii) Amorphous materials for their use as catalysts and supports for alternative fuel production and pollution reduction; (iii) Electrocatalysis for fuel production, energy storage, and wastewater remediation; and (iv) Using machine learning to accelerate discovery of catalysts and materials.

Machine learning for heterogeneous catalysis

In a recent perspective, Goldsmith and colleagues discuss several examples where machine learning is making an impact on heterogeneous catalysis research such as: (1) accelerating catalyst active site determination and catalyst screening; (2) finding descriptors and patterns in catalysis data; (3) creating interatomic potentials for catalyst simulation; and (4) discovering and analyzing catalytic mechanisms. Ultimately, the power of machine learning has just begun to be exploited in heterogeneous catalysis research, with much room remaining for advancement. Read here.

Electrocatalytic reduction of wastewater pollutants

With the decreasing price of renewable electricity, electrocatalysis is becoming 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 a variety of electrocatalysts, with the goal to engender the design of improved nitrate reduction electrocatalysts. Our computational predictions are validated and refined through experimental collaborations. Read here and 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.

Redox flow batteries for energy storage

Understanding the interfacial chemical physics and reactions on redox 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 of ions in aqeuous-phase redox flow batteries and their electrocatalytic redox mechanism. The Goldsmith lab leads the computational modeling efforts of this collaborative project. The below image shows a snapshot of a simulated [V(H2O)6]3+ complex using ab initio molecular dynamics. Read article here.

Data mining to discover materials insights

As part of the Novel Materials Discovery Laboratory, a major goal is to develop and exploit data analytics tools to uncover scientific insights from large materials datasets. Dr. Goldsmith's group is using exploratory datamining tools like subgroup discovery to find and describe interesting local patterns in materials data. While at the Fritz Haber Institute and in collaboration with Dr. Mario Boley, two illustrative examples were considered to: (1) discover interpretable models that classify the octet binary materials as either zincblende or rocksalt, and (2) elucidate structure-property relationships of gold clusters in the gas phase. Read here and here.

[Research Highlights Archive]



Bryan R. Goldsmith
Dow Corning Asst Prof.
Download CV here

Prof. Goldsmith 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 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 to help understand and design catalysts and materials for energy generation and storage, pollution reduction, and sustainable chemistry. His research expertise spans heterogeneous catalysis, electrocatalysis, data science & machine learning, quantum mechanical modeling, and molecular simulation.
Email: bgoldsm <at>


Frank Doherty
Ph.D Candidate

Frank Doherty obtained his B.S. in Chemical Engineering from Washington University in Saint Louis (2012). Prior to attending the University of Michigan, Frank worked as an environmental engineering consultant in Maryland and gained onsite experience working at a cement manufacturing facility and a coal-fired power plant. In his free time, Frank enjoys reading, cooking, swimming, and singing. Frank's research interests include heterogeneous catalysis, especially for applications in energy and the environment, and machine learning/data science.
Email: fdoherty <at>


Jacques Esterhuizen
Ph.D Candidate
Download CV here

Jacques completed his B.S. in Chemical Engineering at the University of Southern California in 2017. His research interests include heterogeneous catalysis, electrochemical surface science, and data science. In his spare time, Jacques enjoys cooking, live music, and the outdoors. He is co-advised between Prof. Goldsmith and Prof. Linic.
Email: esterhui <at>


Zixuan Wang
Ph.D Candidate

Zixuan obtained her B.S.E. in Chemical Engineering from Arizona State Unversity in 2016. Her research interests include heterogeneous and electrochemical catalysis for applications in the nitrogen cycle. She is an NDSEG Fellow and is co-advised by Prof. Goldsmith and Prof. N. Singh. In her spare time, she likes to attend yoga and dance classes.
Email: zixuwang <at>


Samuel D. Young
Ph.D Candidate

Samuel Young completed his B.S. in Chemical Engineering at Cornell University (2016), where he worked for the John Marohn group in analytical chemistry. Before coming to University of Michigan, Sam served for two years as a logistics and product engineer in Maryland. His research interests include first-principles modelling of energy and environmental catalysis systems, machine learning, and database science. In his free time, Sam enjoys swimming, music composition, and organ performance.
Email: samueldy <at>


Isaiah Barth
Ph.D Candidate

Isaiah obtained his B.S. in Chemical Engineering from Rice University in 2018. His research interests include electrocatalysis, energy, and the environment. In his spare time, Isaiah enjoys cooking, exercising, and music.
Email: ibarth <at>


Eunbyeol Ko
M.S. Student

Eunbyeol Ko obtained her B.S. in Chemical Engineering and a minor in Computer Science from Oregon State University in 2018. Her research interests involve modeling electrocatalysts for redox flow batteries, machine learning, and data science. In her free time, she enjoys cooking and hiking.
Email: koeu <at>


Jacob Florian

Jacob is an undergraduate pursuing a B.S. in Chemical Engineering at UofM since 2017. He has been part of the Goldsmith Group since December 2017. His current research focus is on understanding vanadium ions in aqeuous redox flow batteries. His previous project involved understanding the impact of temperature and van der Waals interactions on gold cluster stability and structure. In the summer of 2018, he did a 10-week research internship with Prof. Arieh Warshel (2013 Nobel Laureate) at USC studying enzymes. In the summer of 2019, he did a 10-week research internship with Prof. Cynthia Friend at Harvard as part of the Amgen Scholars Program. He enjoys playing tennis and reading in his spare time.
Email: florianj <at>


Eric Musa

Eric is an undergraduate pursuing a B.S. in chemical engineering at the University of Michigan since 2017. He has been part of the Goldsmith lab since December 2018. His research interests involve incorporating machine learning (ML) into applications to increase their efficiency and power, specifically the genetic algorithm used by the lab to model atomic structures. In his free time, Eric enjoys exercising, cooking, singing, and dancing.
Email: ericmusa <at>


Dylan Herrera

Dylan is an undergraduate student pursuing a B.S in Chemical Engineering at UofM since 2019. He has been a part of the Goldsmith lab since 2019 and his research is focused on understanding cerium ion structures in redox flow batteries. In his free time, he enjoys playing volleyball and hiking.
Email: dylanah <at>


Jonathan Lee

Jonathan is an undergraduate student pursuing a B.S. in Chemical Engineering and a minor in Computer Science at the University of Michigan. He has been part of the lab since January 2020. His current research focus is on mechanistic understanding of electrocatalytic bio-oil hydrogenation rates. In his free time, he enjoys playing soccer and the violin.
Email: nathanee <at>


Postdoctoral Researchers
Dr. Jin-Xun Liu (2017-2019) - currently doing postdoc with Prof. Suljo Linic.
Undergraduate Researchers
Alex King (ChE, 2020, UC Berkeley PhD, NSF GRF)
Andres Fernandez (ChE, 2020)
Ved Bhagwat (ChE, 2019)
Jonathan Altes (ChE, 2019)
Hani Elhasan (ChE, 2019)
Erich Shan (Computer science, UROP Scholar, 2017-2018)


     * = corresponding author(s),    = Goldsmith lab members,   ^ = equal contributions

Publications prior to University of Michigan, Ann Arbor

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

    3/27/2020: Congratulations to Jacob Florian for being awarded the prestigious Goldwater Scholarship. One of the 50 undergraduate engineers in the country to be selected. Also, another big congrats to Jacob for being awarded the Henry Ford II Scholarship, which is an award to the top junior engineering student in the entire college of engineering at UofM. We are very proud of you!

    1/07/2020: Bryan Goldsmith named Dow Corning Assistant Professor of Chemical Engineering! [link].

    12/20/2019: Goldmith lab awarded Awarded 7,450,000 CPU hrs by the National Energy Research Scientific Computing Center of the Department of Energy [Contract No. DE-AC02-05CH11231]! These computer resources will enable multiple computational modeling projects on catalysts and materials for sustainable fuel production, pollution abatement, and energy storage.

    11/05/2019: Congrats to Eric Musa for winning 2nd place in the Catalysis and Reaction Engineering II section of the 2019 AIChE Undergraduate Poster Competition for his poster "Using Machine Learning with a Genetic Algorithm for Enhanced Catalysis Research"!

    9/19/2019: Goldsmith is Co-PI on a recently funded DOE-FES Center for Low Temperature Plasma Interactions with Complex Interfaces. We are excited to work with PI Mark Kushner, Co-PI Aditya Bhan and many others on doing plasma catalysis.

    8/28/2019: Prof. Goldsmith and Singh's project has been funded by NSF CBET E-Chem systems to work on the electrocatalytic hydrogenation of bio-oils. More details here.

    6/23/2019: Goldsmith and Jinxun both gave talks at the 2019 North American Chemical Society in Chicago.

    6/7/2019: Had a nice BBQ group outing at Prof. Goldsmith's house!

    5/17/2019: Congrats to Frank Doherty, Jacques Esterhuizen, and Zixuan Wang for passing their Thesis Proposal Examinations!

    5/15/2019: Congrats to Isaiah Barth and Samuel Young for passing the Doctoral Candidacy Examination!

    5/08/2019: Goldsmith was elected to be the Secretary of the Michigan Catalysis Society Chapter of the North American Catalysis Society.

    4/22/2019: Goldsmith will serve as a moderator for a session at the 2019 North American Catalysis Society Meeting titled “Modeling and Simulation of Catalysis: Machine Learning Approaches.”

    4/1/2019: Congrats to Eric Musa for being selected as a UM Energy Institute Fellow this summer!

    3/24/2019: Congrats to Jacob Florian for accepting to attend the Harvard Amgen Scholars program this summer!

    1/26/2019: Goldsmith is co-chairing a Fundamentals of Catalysis session at the 2019 AIChE Annual Meeting in Orlando, Florida.

    11/16/2018: Goldsmith is organizing a symposium at 257th ACS National Meeting & Exposition in Orlando, Florida titled "Data Science for Catalysis Research" with Prof. H. Kulik (MIT) and Prof. H. Xin (V. Tech).

    7/23/2018: Goldsmith Lab was awarded 2 million CPU hours from the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility. This will be very useful for our efforts to study supported nanoclusters via genetic algorithm searches and grand canonical monte carlo.

    7/2/2018: Goldsmith had a great time attending the Gordon Research Conference on Catalysis, which focused on accelerating catalytic solutions to global grand challenges.

    5/15/2018: Congrats to Jacques Esterhuizen (Linic/Goldsmith Lab) on passing the ChE Doctoral Candidacy Exam with distinction, which is an honor reserved for the best student (academics & research) in their first-year class.

    - Link to Goldsmith 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

  • Answers on uora by Prof. Goldsmith


    Current and Past Sponsors

    National Science Foundation, CBET, Electrochemical Systems
    Department of Energy, Fusion Energy Science
    Mcubed, University of Michigan, Ann Arbor
    Department of Energy, National Energy Research Scientific 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