The Goldsmith Lab

First-principles modeling of catalysts and materials

University of Michigan - Department of Chemical Engineering


The Goldsmith Lab performs interdisciplinary research using state-of-the-art electronic-structure theory and molecular simulation, as well as data analytics tools, to understand catalysts and materials under realistic conditions, and to help generate a platform for their design and use in sustainable chemical synthesis, alternative energy, and pollution reduction. See the posters below for more information about our current research thrusts and research highlights.

Ab initio modeling of catalysts and materials

Click the poster below for some information about our research group thrusts, namely: (i) The computational investigation of amorphous and disordered materials for their use as catalysts and catalyst supports for alternative fuel production and pollution reduction; (ii) Gaining a deeper understanding of catalytic nanoclusters and atomically dispersed metal-complexes supported by metal oxides for natural gas conversion; (iii) Homogeneous organometallic catalysis for specialty chemical production, especially for C-H activation of small molecules; and (iv) Developing and applying data analytics/machine learning/data mining tools to accelerate discovery of catalysts and materials.

Water-catalyzed activation of H2O2 by methyltrioxorhenium

In collaboration with Susannah L. Scott's Group, B. Goldsmith and co-workers conducted a joint computational-experimental study of the reaction of CH3ReO3 (MTO) with H2O2 to understand the origins of large discrepancies in previously reported experimental reaction kinetics and thermodynamics compared with computational results. We also explored MTO-catalyzed olefin epoxidation by H2O2, as it shows strong water acceleration effects, even though no step in the catalytic cycle explicitly consumes water. The main cause of the observed acceleration is the water-dependence of the rates at which the active species are regenerated. Read here and here.

CO and NO-induced nanoparticle disintegration

Reactant-induced structural changes of supported metal nanoparticles (NPs) have been widely reported during heterogeneous catalysis. One common structural change is the reactant-induced disintegration of the supported NPs, which could lead to catalyst deactivation or be employed as an effective way to achieve catalyst redispersion. In collaboration with the Wei-Xue Li Group, we conducted an ab initio thermodynamic study to understand the effects of CO and NO reactants on the disintegration of metal-oxide supported Rh, Pd, and Pt NPs into adatom-reactant complexes under a variety of experimentally relevant conditions. Read article here.

Modeling isolated catalyst sites on amorphous supports

Modeling isolated sites on amorphous catalyst supports remains a major challenge. Typical strategies use cluster models with arbitrarily chosen constraints to model the rigid solid which impart arbitrary properties to the site. Alternatively no constraints are used, which results in sites with unrealistic flexibility. During Dr. Goldsmith's PhD studies in the Peters Group, they developed a systematic ab initio method to model isolated active sites on insulating amorphous supports using small cluster models. The goal is to use the algorithm to facilitate the testing of catalytic mechanistic hypotheses. Read article here.

Data analytics to discover materials-science insights

As part of the Novel Materials Discovery Laboratory, a major goal is to develop data analytics tools to uncover scientific insights from large materials repositories. While a postdoctoral fellow at the FHI Theory Department, Dr. Goldsmith applied subgroup discovery to find and describe interesting local patterns in materials-science data. In collaboration with Dr. 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.

Understanding gold clusters in the gas phase

With the L. M. Ghiringhelli Group, we are examining the (meta)stable structures of gold clusters present at finite temperature using van der Waals (vdW) corrected density-functional theory and replica-exchange ab initio molecular dynamics. Inclusion of many-body vdW interactions is needed for predicting accurate isomer energetics, and its importance grows as the cluster size increases. Temperature effects are observed to typically stabilize three-dimensional structures over planar structures at finite temperature. Gold cluster structures are assigned using far-IR spectroscopy obtained by the Fieleke Group and theoretical predictions.

[Research Highlights Archive]



Bryan R. Goldsmith
Assistant Professor
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). Prior to joining Michigan, Prof. Goldsmith was a Humboldt Postdoctoral Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany working with Luca Ghiringhelli and Matthias Scheffler. Prof. Goldsmith's research interests span topics such as:

  • Sustainable chemistry/alternative fuels/pollution reduction
  • Heterogeneous catalysis
  • Homogeneous catalysis for C-H activation
  • Amorphous materials
  • Data science/machine learning/data mining
  • Density functional theory applications
  • Molecular simulation
  • Reaction kinetics


Frank Doherty
Ph.D Pre-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.


Jacques Esterhuizen
Ph.D Pre-Candidate

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. Jacques is co-advised between Prof. Goldsmith and Prof. Linic.


Kamruzzaman Kahn

Kamruzzaman obtained his B.Sc. in Electrical and Electronic Engineering from Bangladesh University of Engineering & Technology in 2012. He worked as an instrumentation and control engineer in Electricity Generation Company of Bangladesh to gain some industry experience in a combined cycle power plant for two years. Then he moved to University of Toledo, Ohio for his M.Sc. in Electrical Engineering & Computer Science in 2014. After successfully defending his M.Sc. thesis in summer of 2016, he moved to the University of Michigan, Ann Arbor for his Ph.D. in Materials Science and Engineering. He is current studying entropy stabilized oxides and cation ordering in double perovskites, as well as exploring the possibilities of machine learning/data science in first-principles modeling. In his spare time, Kamruzzaman enjoys reading books, traveling and biking.



✪ We are always looking for excellent PhD, Masters, Bachelors, and Postdocs interested in computational catalysis and materials, and/or data science. We are building a diverse and active research group that is involved in collaborations around the world. If interested, send your resume and a short statement of intent to bgoldsm(at) *Michigan undergraduates who can devote at least one year and 10hrs/week are encouraged to contact Prof. Goldsmith.



[ News Archive ]


Current and Past Sponsors

Catalysis Science Initiative of the DOE, Basic Energy Sciences
National Science Foundation Center for Chemical Innovation
National Science Foundation Partnership for International Research
International Center For Materials Research, NSF


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