Theoretical insight into CO-sensing performance of pure and oxygen-defective α-Fe2O3 (1 1 0) surface

Publication date: 1 January 2018 Source:Computational and Theoretical Chemistry, Volume 1123 Author(s): Feifei Li, Changmin Shi, Guangliang Cui, Dongchao Wang, Li Chen 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. Graphical abstract

Source: Computational and Theoretical Chemistry - November 29, 2017 Category: Chemistry Source Type: research