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. In this lab, we welcome students of all ages, backgrounds, beliefs, ethnicities, gender identities and expressions, national origins, physical abilities, religious affiliations, sexual orientations, and other visible and nonvisible differences. 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. 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 air 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 and DOE.

Machine learning for heterogeneous catalysis

The Goldsmith lab is using machine learning to: (1) accelerate catalyst screening; (2) find descriptors and patterns in catalysis data; (3) create interatomic potentials for catalyst simulation; and (4) discover and analyze catalytic mechanisms. Ultimately, the power of machine learning has just begun to be exploited in heterogeneous catalysis research, with much room remaining for advancement. A perspective we wrote on this topic can be found here. A recent collaborative work with Prof. Suljo Linic's lab showed how interpretable machine learning can be used to understand chemisorption on subsurface alloys (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. Our lab has also published a recent MiniReview on this topic (Read 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 transiton metal ions in aqeuous-phase redox flow batteries and their electrocatalytic redox mechanism. The Goldsmith lab leads the computational modeling efforts of this collaborative project with Prof. Nirala Singh's group. Recent published work on the V2+/V3+ redox couple can be found here and for the Ce3+/Ce4+ couple 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 ).

[Research Highlights Archive]



Bryan R. Goldsmith
Download CV here

Prof. Goldsmith is the Dow Corning Assistant 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 Executive Secretary of the Michigan Catalysis Society, Faculty Advisor of the AIChE Student Chapter at UofM, and as an advisory board member of Chem Catal (Cell Press Journal).
Email: bgoldsm <at>

    Selected Awards and Honors
  • 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
  • Alexander von Humboldt Postdoctoral Research Fellowship, 2016
  • Co-Curricular Activities and Leadership Award, 2014 (UC Santa Barbara)
  • Schlinger Fellowship for Excellence in Chemical Engineering Research (one per year, UC Santa Barbara), 2013
  • Amgen Scholar Alumni Travel Award (UCLA-Amgen Scholar Alumni), 2013
  • NSF PIRE-ECCI Graduate Research Fellowship, 2012
  • Academic Excellence Award in Chemical Engineering (one per year, UC Riverside), 2010
  • Tau Beta Pi Record Scholar, 2009


Zixuan Wang
5th Year 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>


Frank Doherty
4th Year 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
4th Year 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. He is a J. Robert Beyster Computational Innovation Graduate Fellow (2020). 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>


Samuel D. Young
3rd Year 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
3rd Year 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>


Dapeng Zhang
Master's Student

I am a master student in Chemical Engineering. I received my B.S. in Bioengineering at Beijing University of Chemical technology. During my senior year, I came to SUNY-ESF as an exchange student. My research interest is focused on the interdisciplinary area between computational chemistry and machine learning. In my spare time, I love watching NBA games, playing basketball, cooking, and working out.
Email: dapengzh <at>


Alireza Golkarieh
Master's Student

Alireza is a master student pursuing a M.S.E degree, a major in Mechatronics, and a minor in Computer Science at the University of Michigan. His research interests include data mining, large-data summarization and dimensionality reduction, neural networks, and deep learning (both supervised and unsupervised algorithms). He is interested in using data science and machine learning techniques in strategic reasoning as well as developing actionable models which are applicable in other scientific fields such as Chemical Engineering. Before joining the Goldsmith lab, he developed a database system for finance at the Ross School of Business, and he also worked as an algorithm engineer for his summer (2020) internship to develop an unsupervised algorithm to learn objects' key points for perception. In the Goldsmith lab, his focus is on developing convolutional neural networks for predicting the behavior of crystals. In his free time, Alireza enjoys painting, running, and hiking.
Email: aligol <at>


Jacob Florian
Senior Undergraduate

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. 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
Senior Undergraduate

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
2nd Year Undergraduate

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
Junior Undergraduate

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>


Daniel Pert
Sophomore Undergraduate

Daniel is an undergraduate student pursuing a B.S. in Chemical Engineering with a minor in Computer Science and a concentration in Environmental Engineering from the University of Michigan. He has been a part of the lab since November 2020. His research interests focus on using machine learning to screen catalysts for converting nitrate to ammonia. In his free time he enjoys running, playing tennis, and reading.
Email: dpert <at>


Postdoctoral Researchers
Dr. Jin-Xun Liu (2017-2019, Currently a faculty member at University of Science and Technology of China)
M.S. Researchers
Eunbyeol Ko (ChE, 2018-2020, Currently at LGChem)
Undergraduate Researchers
Abhimanyu Swaroop (MSE, IIT Madras, 2020 Summer Research Intern)
Alex King (ChE, UofM, 2020, UC Berkeley PhD, NSF GRF)
Andres Fernandez (ChE, UofM, 2019-2020)
Ved Bhagwat (ChE, UofM, 2019)
Jonathan Altes (ChE, UofM, 2019)
Hani Elhasan (ChE, UofM, 2019)
Erich Shan (CS, UofM, UROP Scholar, 2017-2018)


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

27. The effect of anion bridging on heterogeneous charge transfer for V2+/V3+, H. Agarwal, J. Florian‡,#, B. R. Goldsmith, N. Singh*, Cell Rep. Phys. Sci. 2, 100307 (2021). [In Press]

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

    11/24/2020: Congrats to Eric Musa, who was awarded first place in the AIChE Undergraduate Student Poster Competition in the CRE group. His poster title was: Optimized Machine Learning Potential Reconstruction for Enhanced Catalysis Research.

    10/26/2020: Jacques was awarded a Travel Grant from the Catalysis and Reaction Engineering Division to help present his research at the 2020 AIChE National Conference!

    10/26/2020: Prof. Goldsmith was awarded an ACS PRF Doctoral New Investigator Grant to use atomistic modeling and data science tools to study atomically dispersed metal ions on amorphous materials for olefin conversion.

    10/2/2020: Zixuan Wang was awarded a 2020 Women in Chemical Engineering Travel Award to the AIChE National Conference. Congratulations!

    9/9/2020: Prof. Goldsmith was selected as an AIChE 35 under 35 Awardee in the category of Energy and Environment!

    7/16/2020: Jacques Esterhuizen was awarded the J. Robert Beyster Computational Innovation Graduate Fellowship. This fellowship will support his research on interpretable machine learning for catalysis applications for 1 year. Congrats!

    6/10/2020: Congratulations to both Isaiah Barth and Samuel Young for passing their preliminary PhD exams with flying colors! Very well-deserved, and we look forward to what you accomplish next.

    6/1/2020: Congratulations to Jacob Florian for being awarded the prestigious Astronaut Scholarship!

    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.

    - 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

  • Answers on uora by Prof. Goldsmith


    Current and Past Sponsors

    National Science Foundation, CBET, Electrochemical Systems
    Department of Energy, Fusion Energy Science
    American Chemical Society, Petroleum Research Fund
    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