Abstract
We carried out first-principle calculations with density functional theory to discuss adsorption properties, gas-sensing performance and mechanism of CO on pure and oxygen-defective α-Fe2O3 (1 1 0) surface. For pure and oxygen-defective α-Fe2O3 (1 1 0) surfaces, new formed CO2 acted as donors. The electron-transfer effects leaded to an increasing electron-carrier concentration, and resulted in a decreasing resistance of α-Fe2O3 (1 1 0) surface. The results successfully explained the decreasing resistance of gas sensors based on n-type α-Fe2O3 materials. However, our theoretical results demonstrated the oxygen defect in α-Fe2O3 (1 1 0) surface failed to induce more stable adsorption structure and more electron-transfer effects.
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