3 papers
cs.AI2025
Multi-AI Agent Framework Reveals the "Oxide Gatekeeper" in Aluminum Nanoparticle Oxidation
Yiming Lu, Tingyu Lu, Di Zhang +2
Aluminum nanoparticles (ANPs) are among the most energy-dense solid fuels, yet the atomic mechanisms governing their transition from passivated particles to explosive reactants rem…
physics.chem-ph2024
The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction
Qiuling Jiang, Mingyao Gu, Tianyi Wang +7
Electrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as…
cond-mat.mtrl-sci2024
Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation
Chaoqun Li, Weijie Yang, Hao Liu +5
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Tr…