Past events

Jun
13
Tao Wang
Presenter: Exploring Reaction Mechanisms in Heterogeneous Catalysis with Machine Learning
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
Jun
06
Stephan Ringe
Presenter: Towards Catalyst and Interface Engineering for CO2 Electrocatalysis
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
May
30
Meng Zhao
Presenter: Full-stack Pourbaix diagram app development for materials stability screening
Time: 04:30 pm to 05:30 pm
Location: Shriram Center Room # 262
May
23
Ankit Jain
Presenter: Structure prototypes for high-throughput material discovery and trivially simple machine learning
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
May
16
Yasheng Maimaiti
Presenter: Towards developing meta-GGA and hybrid Bayesian error estimation functionals
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
May
09
Zhenghang Zhao
Presenter: Theoretical Investigation of Materials in Electrochemical Oxygen Reduction and Evolution Reactions
Time: 04:30 pm to 05:30 pm
Location: Shriram Center Room # 262
May
02
Manuel Kolb
Presenter: Non-adiabatic energy losses in CO oxidation & electrochemistry on ruthenium dioxide
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
Apr
25
Christopher Paolucci
Presenter: A hybrid machine-learning model for accurate prediction of formation energies
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
Apr
18
Thomas Ludwig
Presenter: Interfacial Structure and Electrolyte Effects in Electrochemical Catalysis
Time: 04:00 pm to 05:30 pm
Location: Shriram Center Room # 262
Apr
13
Understanding Heterogeneous Water Oxidation Catalysis
Presenter: Abstract: Conversion of solar energy into storable fuels is essential to meet future global energy demands. Efficient, robust materials that are exclusively made of non-precious elements are imperative for a sustainable energy economy. I rationally designed first-row transition metal (hydr)oxide water oxidation nanocatalysts and realized them by pulsed-laser in liquids synthesis. My approach enabled atomistic level understanding and concomitant optimization of highly active, robust nickel–iron layered double hydroxide nanocatalysts for water oxidation in base. Structural analysis of these mixed-metal nanocatalysts provided evidence that water oxidation occurred at edge-site iron centers. We discovered that interlayer anions played key roles during turnover, as incorporating anions with different basicities tuned the catalytic performance of these materials. Our nanocatalysts were regenerated and most active in alkaline electrolyte in ambient air, where ubiquitous carbonate rapidly replaced other interlayer anions. And we gained structural and mechanistic insights from in-situ spectroscopy data: we identified a cis-dioxo iron(VI) reactive intermediate as the lowest-energy species before O–O bond formation during water oxidation catalysis.
Time: 03:00 pm to 04:00 pm
Location: Hewlett Building Room: 102