Figure 3 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 3

Caption

Electronic state analysis for adsorption mode over pathway shifting. (a-c) PDOS for *CHO of Cu2O, LD-Eu/Cu2O and HD-Eu/Cu2O, respectively. (d-f) Crystal orbital analysis for adsorption of *CHO over Cu2O, LD-Eu/Cu2O and HD-Eu/Cu2O, respectively, where yellow and cyan area represents positive and negative phase of wavefunction. (g) Mayer bond order of C=O in *CHO with HOCO diagram. (h) Crystal orbital energy level diagrams for adsorption of *CO and *CHO over LD-Eu/Cu2O. The differential charge density diagrams are also attached, where the yellow and cyan areas represent charge accumulation and depletion, respectively. The brown, cyan, red, grey and white balls represent Cu, Eu, O, C and H, respectively. The iso-surface value for the crystal orbital and differential charge density diagrams is set to be 0.007. (i) Collection of FE values of carbon products for LD-Eu/Cu2O and HD-Eu/Cu2O and the KIE values of CH4 and C2H4 for LD-Eu/Cu2O and HD-Eu/Cu2O. 

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©Hao Li et al.

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