Fig. 6: 2D ZnO sheets for CO2 reduction.
From: Low-dimensional non-metal catalysts: principles for regulating p-orbital-dominated reactivity
a Atomic structures of 2D ZnO (top panel: top view; bottom panels: side views of 1L, 4L, 7L, and bulk ZnO). b Atomic structures of CO2, COOH*, and CO* intermediates adsorbed on 2D ZnO. c Adsorption energies of CO2, CO, and HCOOH on 2D ZnO as a function of the number of layers. d Free energy diagram of CO2 reduction to CO on 2D ZnO. e Mulliken bond order of Zn–O bonds from adjacent layers. f Mulliken charge per formula unit, and g 2p band center of the surface O atoms of 2D ZnO as a function of CO2 adsorption energy. h Electron localization function of 5 L ZnO with red (blue) color showing maxima (minima), and schematic plot of electron distribution on the surface and in the interior of 2D ZnO (images are adapted from ref. 192, Copyright© The Royal Society of Chemistry 2019).
