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The regeneration mechanisms of the sulfurized and oxygen-deficient ZnO(101¯0) surfaces in an oxygen atmosphere have been systematically studied by using the density functional theory (DFT) method. An activation energy of 36.79kJ·mol −1 is needed for the regeneration of the sulfurized ZnO(101¯0) surface at the GGA–PW91 functional level. The formed SO 2 lies on the ZnO(101¯0) surface...
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