Abstract
NO pollutants are one of the key environmental hazards. Co3O4 has been identified as a high-performance catalyst for NO oxidation. However, the adsorption behavior of NO/SO2/H2O co-existing gas has not been well understood. This computational work examined the difference in the adsorption behavior of NO/SO2/H2O over Co-site based on a combined study using molecular orbital analysis, crystal field theory, and density functional theory calculations. It is demonstrated that NO adsorption over Co-site is relatively weak concerning SO2 and H2O due to weak electron transfer·H2O adsorption is particularly strong due to interface bonding and hydrogen bonding.
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