June 16, 2016
Amp: A modular approach to atomistic machine learningWe 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!
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
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 MeetingThe 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 AwardProfessor 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 RuneWelcome 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 AllianceThanks 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, HelenCongratulations 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 SocietyProfessor 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 configurationsFinding 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 ChicagoProfessor 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 synthesisIn 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 & TricksA 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, UlrikUlrik 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 PrizeHelen 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 reductionAfter 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 availableWe 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 catalysisIn 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 catalysisIn 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 ReportsProfessor 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 MeetingWe'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
- 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