DFT Modeling of CO₂ Interaction with Various Aqueous Amine Structures

In this study, the interaction of CO₂ with aqueous monoethanolamine (MEA), 2-amino-2-methyl-1-propanol (AMP), ethylenediamine (EDA), guanidine, and tetramethylguanidine (TMG) was studied by using density functional theory (DFT) modeling. MEA was chosen as the benchmark system, and the reaction pathways of carbamate as well as bicarbonate formations were analyzed thoroughly in order to evaluate the performances of the amines involved in this study in terms of thermodynamics and reaction kinetics. Among the materials considered, AMP was shown to be the most promising one due to its decreased product stability

Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy

Scanning tunneling spectroscopy has been used to analyze the structure of tris[4-(phenylazo)phenyl)]amine on a Au(111) surface. A degenerate marker state serves as a sensitive probe for the structure of the adsorbed molecules

Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy

Die Struktur von Tris[4-(phenylazo)phenyl)]amin auf einer Au(111)-Oberfläche wurde mit Rastertunnelspektroskopie untersucht. Ein entarteter Markerzustand dient als empfindliche Sonde für die Struktur der adsorbierten Moleküle