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
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.
September 26, 2014
Understanding the competition between CO2 reduction and hydrogen evolution.
The most common side reaction when trying to reduce CO2
, 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
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
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
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!