June 1, 2017

Farewell Esben!

Farewell and thanks to Esben Leonhard Kolsbjerg, who has been visiting us from the group of Bjørk Hammer at Aarhus University. Esben will take a tour of the American South before returning to Denmark.

May 28, 2017

Yin-Jia Zhang wins Potter Prize

Yin-Jia Zhang's thesis was selected by the Department of Chemistry as "the most exceptional chemistry PhD dissertation" of the last academic year, and she was awarded the Potter Prize. Congratulations Yin-Jia!

May 19, 2017

Peterson elected Chair of NECS

Professor Peterson was elected the Chair of the New England Catalysis Society, the local chapter of the North American Catalysis Society, for a two-year appointment from 2017-2019. He previously served as Vice Chair and hosted the Spring 2016 annual meeting at Brown.

May 4, 2017

Congratulations Allison and Kaley!

Congratulations to Allison Managlia (Engineering) and Kaley Brauer on successfully completing their honors theses, and on their pending graduation!

May 1, 2017

Congratulations Yin-Jia!

Congratulations to Dr. Yin-Jia Zhang on the successful defense of her PhD thesis yesterday! Our group's first new doctor!

February 28, 2017

Amp version 0.5 released

We have just released a new stable version of Amp, our atomistic machine-learning package. This new version is more modular than the previous to allow users to fully customize descriptors and machine-learning models. We encourage you to check it out and send us feedback! You can find information on Amp at amp.readthedocs.io.

February 15, 2017

Kai Yan accepts faculty position at USTC

Congratulations to Kai Yan, who is leaving our group to start a faculty position at the University of Science and Technology of China (USTC). Good luck in your new position, and we will see you soon when you come back to visit!

November 1, 2016

Welcome to Muammar and Javad

Welcome to our new postdoctoral associates: Muammar El Khatib and Javad Hashemi, who bring strong backgrounds in electronic structure and will be working to expand our efforts into understanding electrochemistry and the machine-learning acceleration of atomistic and electronic calculations.

September 15, 2016

Welcome to Georg

Welcome to our new postdoctoral associate, Georg Kastlunger, who is joining us from Vienna, to work on water electrocatalysis. Georg brings a strong background in numerous atomistic and electronic-structure techniques.

September 1, 2016

Welcome to Shubham and Ju Ye

Welcome to Shubham Sharma, a new PhD student at Brown, and Ju Ye Kim, a visiting PhD student from KAIST, as they join our group. Ju Ye will be with us until the spring of 2017.

July 30, 2016

Farewell to Martha

Farewell to Martha as she heads off to Madison, Wisconsin! We took a beautiful late July hike up Mount Monadnock in New Hampshire to send her off. Pictured are Alireza Khorshidi, Andrew Peterson, Kai Yan, Martha Gialampouki, and Yin-Jia Zhang.

June 16, 2016

Amp: A modular approach to atomistic machine learning

We have recently published an article in Computer Physics Communications detailing Amp, our open-source atomistic machine learning code. This modular code interfaces with the Atomic Simulation Environment to allow one to replicate the potential energy surface using user-specified transformations and machine-learning models. [More...]

May 26, 2016

Congratulations and farewell class of 2016

A heartfelt congratulations to Rebecca Pinals, Ryan Saenger, Yuri Sanspeur, and James Violet --- all four were undergraduate researchers in our lab over the course of multiple years --- as they graduate from Brown. Thanks everyone in the group for a great duckpin-bowling goodbye for the grads!

May 2, 2016

Postdoctoral positions

Multiple postdoctoral positions will soon be available in our group. Please see the attachment for more information and email the PI with interest.

April 21, 2016

New England Catalysis Society Meeting

The New England Catalysis Society's spring meeting will be held at Brown on Friday, May 20; our group is hosting and organizing this meeting. [More info and registration links.]

December 31, 2015

Peterson wins NSF CAREER Award

Professor Peterson has been notified that he will receive the NSF CAREER Award, a prestigious five-year award for early-stage investigators. Thanks NSF!

August 17, 2015

Welcome Yaqing and Rune

Welcome to Yaqing Wu, of Tianjin University, and Rune Christensen, of the Technical University of Denmark, who are joining us as guest researchers for part of this summer.

August 1, 2015

Thanks Priscilla and the Leadership Alliance

Thanks to Priscilla Torres for leading a collaborative project with Professor Hurt's laboratory through her Leadership Alliance summer research program. Here Priscilla is shown with her mentor Yin-Jia and Prof Peterson. Priscilla will resume her senior year at St. Edward's College in Austin, Texas, this fall.

June 1, 2015

Congratulations, Helen

Congratulations to Helen Bergstrom on graduating from Brown! Helen spent the last year performing an Honors Thesis in our laboratory, titled, "A Mechanistic Study of Bio-Oil Deoxygenation (aka an Ode to Mars-van Krevelen)".

May 29, 2015

Peterson named VP of New England Catalysis Society

Professor Peterson has been named the Vice President of the New England Catalysis Society for the upcoming 2015-2016 year. He will be serving along with Yuriy Román of MIT.

May 26, 2015

Finding high-coverage configurations

Finding high-coverage configurations of catalytic surfaces can be combinatorically challenging. Visit our atomistic tips and tricks section of our website for an example of how to automate this process with the constrained minima hopping method.

May 22, 2015

Invited talk at ECS Chicago

Professor Peterson will be giving an invited talk to kick off the "CO2 Conversion at Room Temperature" session at the 2015 ECS Meeting in Chicago. [Link]

May 5, 2015

Ammonia synthesis

In a collaboration with researchers at Kansas State and ETHZ, we present design principles and experimental data on chemical looping of nitrides for low-pressure ammonia synthesis. [Link]

March 10, 2015

Atomistic Tips & Tricks

A new portion of our website has tips and tricks for performing atomistic simulations that we commonly use in our group. The first entry is on using constrained minima hopping to find high-coverage configurations. [Link]

January 12, 2015

Welcome, Ulrik

Ulrik Grønbjerg Vej-Hansen, from the Technical University of Denmark, will be joining our group for the next six weeks to learn and work on the machine-learning project. Welcome!

December 8, 2014

Helen Bergstrom wins Halpin Prize

Helen Bergstrom has won the Doris M. and Norman T. Halpin prize for Innovative and Interdisciplinary Senior Capstone Projects for her research on looped-oxide catalysis. This provides Helen with a cash prize as well as dedicated research funding for her project, and will allow her to continue to make advances in the mechanistic understanding of biomass deoxgenation reactions. Congratulations, Helen!

November 21, 2014

Highly selective catalysts for CO2 reduction

After identifying that the active site on Au catalysts for CO2 electroreductuction is the edge site, we predicted that a nanowire geometry should have high selectivity. We have recently shown this to be true in a new publication in JACS. [More...]

September 26, 2014

Understanding the competition between CO2 reduction and hydrogen evolution.

The most common side reaction when trying to reduce CO2 is H2, and the two reactions can have strong interactions with one another. In a new paper in ACS Catalysis, we use a combination of theoretical and experimental techniques to probe this interaction, and show that the effect of co-adsorbed CO can either be poisoning or promotional, depending on the material's inherent hydrogen bonding strength. [More...]

September 1, 2014

Neural software available

We are developing an open-source, ASE-compatible implementation of machine-learning atomistic software to predict the outcome of potential-energy surface calculations. This software is freely available via bitbucket and is constantly being updated. [More...]

August 22, 2014

Solar-enriched biofuels by looped-oxide catalysis

In the last few decades, technologies for converting solar, wind and geothermal power into grid-based electricity have improved by leaps and bounds. At the same time, however, methods for renewably generating gasoline- and diesel-like fuels have lagged behind. In an article published this month, we introduce the concept of looped-oxide catalysis (LOC), a two-step cycle which harnesses solar thermal energy to indirectly drive biomass deoxygenation. [More...]

April 2, 2014

Pure strain effects in catalysis

In new research, Adit Maark and co-workers showed the possibilities for pure strain effects in catalysis, and showed that these effects can be cleanly separated from ligand effects computationally, suggesting means to design new catalysts subject to mechanical strain. [More...]

February 27, 2014

Peterson named to editorial board of Scientific Reports

Professor Peterson has been named to the editorial board of Scientific Reports, an open-access journal published by Nature. The open sharing of scientific findings to a broad audience fits well with our group's philosophies on open-source software and data sharing.

February 1, 2014

Welcome new postdocs!

We welcome three new postdocs to the group over the last couple of months: Kai Yan, Seokki Kim, and Martha Gialampouki. We are glad to have you join us! Also, best wishes to Ronald Michalsky as he joins the research group of Aldo Steinfeld at ETH.

October 30, 2013

AIChE Annual Meeting

We'll have six presentations and posters at the upcoming American Institute of Chemical Engineers annual meeting in San Francisco.
  • C. Hargus, R. Michalsky, A. Peterson, "Looped oxide catalysis: The prospect of bio-oil deoxygenation over reduced metal oxides," Monday, 11/4, 8:45 am, Continental 7 (Hilton), Paper 79b
  • R. Michalsky, Y-J. Zhang, A. Medford, A. Peterson, "Decoupled scaling relationships of atomic and molecular adsorption energies on transition-metal carbide catalysts," Monday, 11/4, 9:10 am, Yosemite B (Hilton), Paper 49c
  • B. Johnson, A. Peterson, "Understanding sulfur-induced deactivation in Ru-based biomass methanation catalysts," Monday, 11/4, 3:35 pm, Continental 9 (Hilton), Paper 165b
  • R. Michalsky, C. Hargus, T. Adit Maark, A. Peterson, "Adsorption energies on transition metal compounds with varying degree of electron localization: The effect of GGA+U," Tuesday, 11/5, 5:15 pm, Yosemite B (Hilton), Paper 345h
  • C. Hargus, A. Peterson, Undergraduate student poster session, Monday, 11/4, 10:00 am, (Session 87)
  • B. Johnson, A. Peterson, "Catalytic deoxygenation mechanisms: Using electronic structure calculations to understand decarboxylation over transition-metal catalysts," Wednesday, 11/6, 6:00 pm, Grand Ballroom B, Poster 583ai
Professor Peterson will also be chairing or co-chairing the following sessions:
  • Computational Catalysis III: Monday, 11/4, 3:15 pm - 6:00 pm, Yosemite B (Hilton), Session 168
  • CO Hydrogenation II: Thursday, 11/7, 8:30 am - 11:00 am, Yosemite B (Hilton), Session 603

October 24, 2013

Zhu and Michalsky show active site in CO2 reduction on Au

New research shows that monodisperse Au nanoparticles can be used in conjunction with electronic structure calculations to probe the active site in CO2 reduction. [More...]

October 22, 2013

Finding complex adsorbate states

Catalyst surfaces can involve considerable complexity, such as stepped surfaces and interactions between multiple adsorbates. Discovering the most stable configurations in these complicated environments can be quite daunting. We show, in a new paper in Topics in Catalysis, how a minima hopping technique can simplify this search. [More...]

July 23, 2013

Postdoc opening in stress-control of catalysis

A third post-doc opening, to be jointly hosted in our group and that of Professor Pradeep Guduru, is available in the design and development of novel stress-controlled catalysts. A description of this opening, along with the other two openings, is available here. (Note: These positions are all filled.)

June 19, 2013

Postdoc openings

Two postdoctoral positions will be available in the group. If you are interested in applying, please email your CV and a statement of interest to Professor Peterson. The announcement and description of the positions is attached. (Note: These positions are all filled.)

April 18, 2013

Course on atomistic catalyst design offered this fall

This fall, a course called "Catalyst Design and Atomistic Reaction Engineering" (ENGN2770) will be taught by Professor Peterson. More information on the course can be found in the attached course announcement.

March 6, 2013

Ben Johnson and co-workers identify atomic role of sulfur poisoning in methanation

The catalytic conversion of biomass to synthetic natural gas via supercritical-water gasification has the potential to be a high-efficiency, feedstock-agnostic means to produce conventional hydrocarbon fuels and fertilizers from waste biomass. However, in real operation, the ruthenium catalysts in use tend to rapidly degrade over time. In a new paper, collaborators from Brown University and the Paul Scherrer Institut (Switzerland) have traced this effect to sulfur poisoning and identified the atomic role of sulfur in the deactivation of the catalyst. [More...]

January 28, 2013

Cory Hargus wins 'Award of Excellence'

Congratulations to Cory Hargus, who won the "Award of Excellence" at the National Collegiate Research Conference, held in Cambridge, MA, this past Saturday. Cory won the award for his poster presentation on his research conducted in our group, entitled "Solar Enriched Biofuels Via Oxidizable Metal Catalysts". Well deserved!