Fig. 1 | Nature Communications

Fig. 1

From: Coordination mode engineering in stacked-nanosheet metal–organic frameworks to enhance catalytic reactivity and structural robustness

Fig. 1

Structural stability and physical properties of paddlewheel Cu2 clusters. a A schematic overview of displacements for the freestanding metal–organic framework (MOF) nanosheet and intersected-nanosheet under the same acting force. b Electrostatic surface potential (ESP) maps of paddlewheel Cu2 clusters. NCu-O represents the paddlewheel Cu2 clusters with different coordination numbers (CNs) of Cu–O (4, 3, 2, 1) (isovalue = 0.001 e per bohr3). c The simulated frontier orbital energy levels and molecular orbital (MO) diagrams (isovalue = 0.02 au) of paddlewheel Cu2 clusters with different CNs of Cu–O (4, 3, 2, 1). Only the β-MO and α-MO with smaller energy gaps are shown for the open-shell three- and one-coordinated copper (Cu) catalysts. Colour scheme for chemical representation: cyan, Cu; red, O; grey, C; white, H

Back to article page