246 citations · 561 across the 6 of their papers we have counts for
6 papers
The fundamental drivers of electrochemical barriers
Xi Chen, Georg Kastlunger, Andrew A. Peterson
We find that ion creation/destruction dominates the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations of proton-deposition on…
The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
Cheng Zeng, Sushree Jagriti Sahoo, Andrew J. Medford +1
CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potent…
The Influence of Elastic Strain on Catalytic Activity Towards the Hydrogen Evolution Reaction
Kai Yan, Tuhina Adit Maark, Alireza Khorshidi +3
Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled with a ligand effect…
Scaled and Dynamic Optimizations of Nudged Elastic Bands
Per Lindgren, Georg Kastlunger, Andrew A. Peterson
We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with non-uniform convergence. The method, which we call "dyNE…
A challenge to the Delta G~0 interpretation of hydrogen evolution
Per Lindgren, Georg Kastlunger, Andrew A. Peterson
Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity has conventionally been explained by its close-to-thermoneutral hydrogen binding en…
On the Role of Elastic Strain on Electrocatalysis of Oxygen Reduction Reaction on Pt
Vijay A. Sethuraman, Deepa Vairavapandian, Manon C. Lafouresse +7
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in…