How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3

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 adsorption behavior on defected SnS2 monolayers is investigated. The number of valence electrons n is...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-02, Vol.26 (9), p.7688-7694
Hauptverfasser:	Hua-Jian, Tan, Si, Rutong, Xi-Bo, Li, Zhen-Kun Tang, Xiao-Lin, Wei, Seriani, Nicola, Wen-Jin, Yin, Gebauer, Ralph
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Ammonia Atomic properties Density functional theory Electron states Electronic structure Electrons First principles Molecular structure Monolayers Nanotechnology devices Orbitals Oxidation Substrates Transition metals Valence
Online-Zugang:	Volltext
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