![]() ![]() The theoretical results verify that the CO molecule can react with the lattice oxygen or adsorbed oxygen of the α-Fe 2O 3 (0 0 1) nano thin film. Different from the CO 2 molecule, the CO molecule always plays the role of a donor for the α-Fe 2O 3 (0 0 1) nano thin film system with and without pre-adsorbed O 2. However, less number of electrons are transferred to the CO 2 molecule as compared to the pre-adsorbed O 2 molecules. For the O 2 pre-adsorption α-Fe 2O 3 (0 0 1) nano thin film system, the CO 2 molecule also plays the role of an acceptor. Without pre-adsorbed O 2 molecules, the CO 2 molecule plays the role of an acceptor and obtains electrons from the stoichiometric α-Fe 2O 3 (0 0 1) nano thin film. Herein, for the first time, the adsorption and gas-sensing characteristics of the CO 2 and CO molecules on a stoichiometric α-Fe 2O 3 (0 0 1) nano thin film with and without pre-adsorbed O 2 molecules have been studied using the density functional theory (DFT) method.
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