Fig. 4: DFT calculations of DMC reaction paths on SAs Rh-CeO2 NWs and Rh/CeO2 NWs. | Nature Communications

Fig. 4: DFT calculations of DMC reaction paths on SAs Rh-CeO2 NWs and Rh/CeO2 NWs.

From: High-efficiency direct methane conversion to oxygenates on a cerium dioxide nanowires supported rhodium single-atom catalyst

Fig. 4

a The real spatial contour plots for bonding and antibonding orbitals near EF for SAs Rh-CeO2 NWs and Rh/CeO2 NWs. b The PDOS of SAs Rh-CeO2 NWs surface. c The PDOS of Rh/CeO2 NWs surface. d The PDOS of CH4 adsorption on SAs Rh-CeO2 NWs surface. e The PDOS of CH4 adsorption on Rh/CeO2 NWs surface. f Energy comparison of [O] desorption from CeO2 on SAs Rh-CeO2 NWs and Rh/CeO2 NWs. g The reaction energy comparison of generating radicals. h Reaction paths and energy profile of DMC over SAs Rh-CeO2 NWs. i Reaction paths and energy profile of DMC over the Rh/CeO2 NWs.

Back to article page