Modeling complex heterogeneous catalytic networks with DFT alone is too expensive. Combining DFT with machine learning and elementary reaction enumeration, the proposed framework enables kinetic model...

This work addresses a longstanding challenge of developing a predictive framework for defect topologies in 2D MoS2. By combining density functional theory calculations, kinetic Monte Carlo simulation...

YouTube video by NPTEL - Indian Institute of Science, Bengaluru

Electrochemical processes, such as water splitting and carbon dioxide/monoxide (CO(2)) reduction, will play a prominent role in the ongoing quest for mitigating climate change. For such reactions, mic...

Heteropolar two-dimensional materials, including hexagonal boron nitride (hBN), are promising candidates for seawater desalination and osmotic power harvesting,