Fig. 1: Calculated adsorption models and schematic illustration of Pt/C12A7 synthesis. | Nature Communications

Fig. 1: Calculated adsorption models and schematic illustration of Pt/C12A7 synthesis.

From: Stable single platinum atoms trapped in sub-nanometer cavities in 12CaO·7Al2O3 for chemoselective hydrogenation of nitroarenes

Fig. 1

a Adsorption sites and b energetics of the adsorbed Pt single atoms on the (001) surface of C12A7 obtained from DFT calculation. The circles 1–4 in a indicate four energy favored adsorption sites nearby a typical cavity structure. Configurations of the most stable anchored Pt single atom on the surface by top (c) and side (d) view, respectively. Black dotted lines in c, d indicate open mouths of surface cavities. e Interaction between negatively charged [PtCl4]2− ions and positively charged surface cavities of C12A7 for effective stabilization of single Pt atoms.

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