First-principles modeling of catalysts and materials

The Goldsmith Research Group


The Goldsmith Research Group starts at University of Michigan in the Department of Chemical Engineering on September 1st, 2017. Our interdisciplinary research uses 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 chemical synthesis and pollution reduction. See the posters below for more information about our current research thrusts and research highlights.

Ab initio modeling of catalysts: novel algorithms and reactions

Click the poster below for information about our current research group thrusts, namely: (i) The computational investigation of amorphous and disordered materials for their use as catalysts and catalyst supports; (ii) Characterizing catalytic nanoclusters and atomically dispersed metal-complexes supported by metal oxides for natural gas conversion; (iii) Analyzing hybrid materials as catalysts, e.g., metal-organic frameworks; (iv) Homogeneous organometallic catalysis for specialty chemical production, especially for C-H activation of small molecules; and (v) Developing and applying big-data analytics tools to discover patterns and descriptors in materials-science and catalysis data.

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 article here.

Understanding gold clusters in the gas phase

As part of 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.



Bryan R. Goldsmith
Principal Investigator
Download CV here

A native of the San Fernando Valley near Los Angeles, Dr. 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). He currently is a Humboldt Postdoctoral Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany working with Luca Ghiringhelli and Matthias Scheffler. Dr. Goldsmith's research interests span topics such as:

  • Heterogeneous catalysis
  • Homogeneous catalysis
  • Amorphous materials
  • Complex metal oxides
  • Big-data analytics
  • First-principles modeling
  • Molecular simulation
  • Descriptors

✪ The Goldsmith Research Group starts at University of Michigan in the Department of Chemical Engineering on September 1st, 2017. We are building a diverse and active research group that is involved in collaborations around the world. Currently, we are looking to hire two enthusiastic PhD students and one postdoc in Fall 2017. UofM undergraduates who can devote at least one year and 10hrs/week are encouraged to contact me. If interested, send your resume and a short statement of intent to bgoldsm(at)


13. Beyond ordered materials: understanding catalytic sites on amorphous solids, B. R. Goldsmith, B. Peters, J. K. Johnson, B. C. Gates, S. L. Scott, (ACS Catal., Invited Perspective, In Review).


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Dr. Bryan R. Goldsmith
☎    +49 30 8413 4808
      Fritz Haber Institute
Theory Department
Faradayweg 4-6, 14195
Berlin, Germany