2 papers
cond-mat.mtrl-sci2021
Vertical-orbital band center as an activity descriptor for hydrogen evolution reaction on single-atom-anchored 2D catalysts
Wen Qiao, Shiming Yan, Deyou Jin +3
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. H…
cond-mat.mtrl-sci2021
Role of exchange splitting and ligand field splitting in tuning the magnetic anisotropy of an individual iridium atom on TaS2 substrate
Shiming Yan, Wen Qiao, Deyou Jin +3
In this work, using first-principle calculation we investigate the magnetic anisotropy (MA) of single-atom iridium (Ir) on TaS2 substrate. We find that the strength and direction o…