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Fig.7 Theoretical calculation results to unravel the underlying HMFOR mechanisms on CuO⁃PdO catalyst[83]
(A) Adsorption configuration of the HMF and OH on CuO(111) surface and the as-designed CuO-PdO; (B) HMF and OH adsorption free energy; (C) free energy diagram and adsorption configurations of HMFOR intermediates on CuO(111) and CuOPdO; (D) promoting mechanism of the HMFOR; (E) the charge density difference of PdO on CuO(111) surface.
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