Phys. Chem. Chem. Phys.
 2024
DOI: 10.1039/d3cp05042d
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How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3

Hua-Jian Tan,
Rutong Si,
Xi-Bo Li
et al.

Abstract: Understanding how the electronic state of transition metal atoms can influence molecular adsorption on a substrate is of great importance for many applications. Choosing NH3 as a model molecule, its...

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