First-principles modeling of catalysts and materials

Research Page of B. R. Goldsmith


             Dr. Bryan R. Goldsmith

Bryan's research uses electronic structure theory and molecular simulation, as well as data analytics (e.g., data mining), to understand catalysts and materials under realistic conditions, and to help generate a platform for their rational design and use in chemical synthesis and pollution abatement. He obtained his B.S. in Chemical Engineering at the University of California Riverside (2010) and earned his PhD in Chemical Engineering at the University of California Santa Barbara (2015). Bryan is currently a Humboldt Postdoctoral Fellow at the Fritz Haber Institute of the Max Planck Society in the Theory Department. Bryan will begin an Assistant Professorship in Chemical Engineering at University of Michigan - Ann Arbor in Fall 2017.

Feel free to contact me at goldsmith(at) for more information, or to suggest ways we may be able to partner in activities.

Download CV here


Ab initio modeling of catalysts: novel algorithms and reactions

My current research thrusts include: (i) The computational investigation of amorphous materials for their use as catalysts and catalyst supports; (ii) Characterizing catalytic nanoclusters and atomically dispersed metal-complexes supported by metal oxides; (iii) Analyzing hybrid materials as catalysts, e.g., metal-organic frameworks; (iv) Homogeneous catalysis for specialty chemical production, especially for C-H activation; (v) Developing computational methodologies for predicting accurate thermodynamics and kinetics of reactions; and (iv) Applying big-data analytics tools to discover patterns and descriptors in materials-science data. See below for a poster on my research themes.

Water-catalyzed activation of H2O2 by methyltrioxorhenium

In collaboration with the S. Scott Group, we conducted a combined computational and experimental study of the reaction of CH3ReO3 (MTO) with H2O2 to understand the origins of large discrepancies in the previously reported experimental reaction kinetics, as well as between computed and experimentally measured thermodynamics. We also explored MTO-catalyzed olefin epoxidation by H2O2, as it shows strong non-linear 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 catalysts 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 my PhD studies in the Peters group, we developed a systematic ab initio method to model isolated active sites on insulating amorphous supports using small cluster models. Our hope is to use the algorithm to facilitate the testing of 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 discover scientific insights from large materials repositories. In the FHI Theory Department, we are applying subgroup discovery to find descriptions of interesting material groups or local trends within a larger materials data set. In collaboration with Dr. Boley, two illustrative examples are considered: (1) the discovery of interpretable models that classify the octet binary semiconductors as either zincblende or rocksalt, and (2) the elucidation of structure-property relationships of gold clusters in the gas phase. Read article here.

Understanding gold nanoclusters in the gas phase

In the 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 experimental far-IR spectroscopy by the Fieleke Group and our theoretical predictions at 100 K.


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, to appear soon).


Current Funding Sources

Alexander von Humboldt Postdoctoral Research Fellowship
Max Planck Society Postdoctoral Scholarship

Past Funding Sources

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
Amgen Foundation


  • 4/15/2017: I am thrilled to join University of Michigan - Ann Arbor as an Assistant Professor in the Department of Chemical Engineering!. The Goldsmith Research Group will start in Fall 2017.

  • 2/28/2017: Selected to attend the 67th Lindau Nobel Laureate Meeting in Chemistry!

  • 2/27/2017: Awarded a DAAD Travel Grant to attend the APS March Meeting in New Orleans! Thank you DAAD!

  • 2/7/2017: Attended a NOMAD Industry Outreach meeting in Hamburg. See info on NOMAD here.

  • 11/20/2016: Attended the 2016 AIChE annual meeting in San Francisco. See the talks I presented here.

  • 10/1/2016: Presenting "Introduction to first-principles modeling of catalysis at surfaces" at the Fritz-Haber-Institut as part of the Max Planck Society Block Course.

  • 10/1/2016: Discussed "Patterns, Correlations, and the Discovery of Descriptors in Big Data of Materials" in Barcelona as part of the Novel Materials Discovery Laboratory.

  • 8/24/2016: A recent educational blog post Bryan wrote was picked up by Forbes. 7 Priceless Life Skills I learned from Getting My Ph.D.

  • 7/6/2016: Awarded an Alexander von Humboldt Postdoctoral Research Fellowship!

  • 5/27/2016: Discussed gold clusters at the "Current topics at Fritz-Haber-Institut" workshop in Potsdam, Germany.

  • 4/6/2016: Presented at the Probing Potential Energy Surfaces Conference in Zermatt, Switzerland.

  • 3/10/2016: Presented at the 251st ACS National Meeting & Exposition.