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Preparation and Electrochemical Performances of Cu2O as Anode Material for Lithium-Ion Battery

wallpapers News 2021-06-10
Preparation and Electrochemical Performances of Cu2O as Anode Material for Lithium-Ion Battery
Cu2O material was prepared by polyol method using glycerin, sodium hydroxide, and copper sulfate as raw materials, and heated together in an oil bath. The composite was characterized by X-ray diffraction (XRD) and electrochemical test. It was found that glycerin can successfully reduce Cu(superscript 2+) to Cu(superscript +). Moreover, the prepared Cu2O has a better cycle performance as anode material for lithium-ion batteries.
 
Theoretical Study on the Properties of CO and CH3O Adsorption on Cu2O(111) Surface and Co-adsorption
Based on density functional theory in the generalized gradient approximation, together with the periodic slab model, CO, and CH3O adsorption and co-adsorption on Cu2O(111) non-polar surface were systematically investigated. Four molecular orientations of CO and O-down orientation of CH3O over different adsorption sites, CuCUS, CuCSA, OSUF, and OSUB of the Cu2O(111) surface were considered. The adsorption energy, geometrical parameter, and Mulliken charge indicate that CuCUS is the active site for CO adsorption, CuCSA is the active site for CH3O adsorption. CO and CH3O adsorption mode improve the relaxation of the Cu2O (111) surface. In co-adsorption system, the interaction between CO and CH3O is 75.89 kJ/mol, which helps to produce CH3OCO, the calculated results are in agreement with experimental facts.
 
Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu2O(111) Surface
The adsorption and dissociation of two NO molecules on Cu2O(111) surface have been studied with periodic slab model by DFT method using the generalized gradient approximation (GGA) with the Perdew-Burke-Emzerhof (PBE) exchange-correlation functional. Three kinds of structures, Cu(superscript +)(NO) (NO), Cu(superscript +)(NO) (ON), and Cu(superscript +)(ON) (ON), with singlet and triplet states, were considered. Their corresponding adsorption energies and Mulliken charges were calculated. The calculated results indicate that in the optimized Cu(superscript +)(ON)(ON) configuration, two adsorbed NO molecules form a dimeric species with a much shorter N-N bond length (about 124.4 pm). Such a configuration contributes to the dissociation of NO to Cu-O surface species, with the elimination of N2 or N2O.
 

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