Computational study on the adsorption of small molecules to surface-supported Ni-porphyrins

Inorganica Chimica Acta（2023）

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摘要

•Simulating the adsorption of gases to periodic NiTPP adlayers.•Three interaction mechanisms induce spin changes at NiTPP interfaces.•The interpretations are influenced by the chosen theoretical approximations.•The strongest interaction is between Ni(+1)TPP and a strong π-acceptor such as NO2.

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关键词

Density functional theory,Transition metal porphyrins,Adsorption of gas molecules

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