Abstract
A promising method for NO abatement is photoselective reduction with a proper semiconductor, such as TiO2. Here we report a systematic theoretical study on NO abatement through an adsorbed NH3 molecule on the anatase TiO2(101) surface. The reaction mechanism proposed by experiments has been verified. The key process, namely, the oxidation of the adsorbed NH3 molecule by photogenerated hole, has been investigated by two different methods: one is to use the triplet state to mimic the real excited state and the other is to inject a hole to the slab by the adsorption of ·OH radical. Both methods give almost the same result, and the oxidation of the NH3 molecule is found to be a concerted proton coupled charge transfer process. The ·NH2 radical, resulting from the oxidation of NH3, can be attacked by a NO molecule from the gas phase to form a NH2NO complex spontaneously. The decomposition of this complex to N2 and H2O is the rate limiting step of the overall reaction. This multistep decomposition process consi...
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