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 and American Chemical Society, as well as internal support through the University of Michigan. 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, and ARL.

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 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 to N2 or NH3 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, 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 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).

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 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 Vice-President of the Michigan Catalysis Society, Faculty Advisor of the AIChE Student Chapter at UofM, and as an advisory board member of Chem Catalysis (Cell Press Journal).
Email: bgoldsm <at>

    Selected Awards and Honors
  • 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
  • Alexander von Humboldt Postdoctoral Research Fellowship, 2016


Frank Doherty
Ph.D Candidate (2017-)

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 (2017-)
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
Ph.D Candidate (2018-)
Download CV here

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>
Professional website: Link


Isaiah Barth
Ph.D Candidate (2018-)

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>


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>


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>


Dylan Herrera
3rd 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>


Daniel Pert
3rd Year 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>



✪ We are looking for students interested in computational catalysis and data science/machine learning. If interested and currently enrolled at Michigan, send your resume and a short statement of intent to bgoldsm(at)


Postdoctoral Researchers
(Name, Degree, Years in Lab, Awards; Last known location)
1. Dr. Jin-Xun Liu (Chemical Physics, 2017-2019; Faculty member at University of Science and Technology of China)
PhD Researchers
1. Dr. Zixuan Wang (ChE, 2016-2021, NDSEG Fellow; Science and Technology Policy Fellow; Now consultant at Boston Consulting Group)
M.S. Researchers
3. Rucha Railkar (ChE, Summer 2021, PhD Candidate at UDelaware)
2. Dapeng Zhang (ChE, 2020-2021)
1. Eunbyeol Ko (ChE, 2018-2020, LGChem)
Undergraduate Researchers
11. Jane Burnett (ChE, UofM, 2020-2021)
10. Jonathan Lee (ChE, UofM, 2020-2021, SURE Scholar, MIT and SULI Research Intern)
9. Eric Musa (ChE, UofM, 2018-2021, 1st Place 2020 AIChE Undergraduate Student Poster Competition Award, Michigan Energy Institute Fellow)
8. Jacob Florian (ChE, UofM, 2017-2020, Churchill Scholar, Goldwater Scholar, Harvard Amgen Scholar; MS Cambridge and NSF GRF)
7. Abhimanyu Swaroop (MSE, IIT Madras, 2020 Summer Research Intern, Master Student at Columbia)
6. Alex King (ChE, UofM, 2020, PhD candidate and NSF GRF at UC Berkeley)
5. Andres Fernandez (ChE, UofM, 2019-2020)
4. Ved Bhagwat (ChE, UofM, 2019)
3. Jonathan Altes (ChE, UofM, 2019)
2. Hani Elhasan (ChE, UofM, 2019)
1. Erich Shan (CS, UofM, 2017-2018, UROP Scholar)


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

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

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

    4/25/2022: Congrats to Prof. Goldsmith for being awarded the OpenEye Outstanding Junior Faculty Award in Computational Chemistry by the ACS COMP Division

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

    3/10/2022: Congrats to Jacques Esterhuizen for winning the Kokes Award. Thank you North American Catalysis Society for supporting him!

    2/12/2022: We had a fun lab event completing an escape room at Decode Ypsilanti. We managed to complete all the puzzles in record time!

    2/10/2022: Goldsmith had great visit to the Department of Chemistry at Wayne State University.

    11/08/2021: Congratulations to Dylan Herrera for winning first place in the AIChE undergraduate poster competition for his section! Very well deserved.

    10/15/2021: Welcome Ankit, Cameron, and Tosin officially to the group! A new group photo to celebrate the occasion.

    9/24/2021: Jacques Esterhuizen was awarded the annual Research Excellence Award in the Department of Chemical Engineering. Congratulations and well-deserved!

    8/16/2021: Goldsmith is Co-PI on a recently funded NSF DMREF Grant. The Goldsmith Lab is excited to collaborate with the Labs of Suljo Linic, Eranda Nikolla, and Nirala Singh.

    6/10/2021: Congratulations to Dr. Zixuan Wang for successfully passing her thesis defense! It has been great to have you in our lab and co-advised with the Singh Lab. We are excited to watch your future career in Science and Technology Policy.

    5/1/2021: Jacob Florian and Eric Musa have both graduated with their BS in Chemical Engineering. Congratulations! It has been wonderful having you both in the lab over the past few years.

    4/28/2021: Jonathan Lee will be doing a summer research internship at MIT Materials Research Lab. We wish you a great time there!

    3/31/2021: Congratulations to Jacob Florian for being a 2021 Hertz Foundation Fellowship Finalist, as well as all the other extraordinary applicants.

    3/23/2021: We are very happy that Jacob Florian was awarded an NSF Graduate Research Fellowship. We look forward to following your future research in graduate school!

    3/19/2021: Congrats to Jacob for accepting the Churchill Scholarship. He is the 1st person in ChE Department at Michigan to be selected since 1979 and the 15th person to be awarded at UofM since its inception.

    3/12/2021: Jacob Florian was awarded the Distinguished Achievement Undergraduate Award in Chemical Engineering at University of Michigan for demonstrated academic achievement, exemplary character, and leadership in class and activities. He was also awarded the George M. Landes Prize for Technical Communication for excellence and creativity in both technical and presentation skills. Congratulations!

    2/20/2021: We are excited to participate on this team project titled "CO2 to Fuels Through Chemistry and Technology" that was generously funded by the Graham Sustainability Institute.

    2/6/2021: We went cross-country skiing as a group and had a great (socially distanced) time!

    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!

    - 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

    Army Research Office, Environmental Chemistry
    National Science Foundation, CBET, DMREF
    National Science Foundation, CBET, Electrochemical Systems
    Department of Energy, Fusion Energy Science
    American Chemical Society, Petroleum Research Fund
    Carbon Neutrality Accelerator Program, Graham Sustainability Institute
    Mcubed, University of Michigan, Ann Arbor
    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