2 citations · 3 across the 4 of their papers we have counts for
3 papers · 1 filter
Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26
Alexandre Peuch, Giaan Kler-Young, Kaifeng Niu +4
Foundation machine learning interatomic potentials (MLIPs) promise near-density functional theory (DFT) accuracy across broad areas of chemistry and materials science. However, the…
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
Ioannis Karageorgiou, Angelos Michaelides, Fabian Berger
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucida…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…