CO2 sensing of La0.875Ca0.125FeO3 in wet vapor: a comparison of experimental results and first-principles calculations

• DOI: 10.1039/c5cp00096c
• Publication Date: 2015-04-20T13:01:42Z
• Authors: Xiaofeng Wang; Yanping Chen; Hongwei Qin; Ling Li; Changmin Shi; Liang Liu; Jifan Hu
• Keywords: 02 engineering and technology; 0210 nano-technology; 7. Clean energy

Experimental results show that with an increase of relative humidity, the resistance La0.875Ca0.125FeO3 decreases at room temperature but increases higher temperatures (140-360 °C). The humid effect is due to movement H(+) or H3O(+) inside condensed water layer on surface La0.875Ca0.125FeO3. Regarding high temperatures, density functional theory (DFT) calculations H2O can be adsorbed onto in molecular and dissociative adsorption configurations, where gains some electrons from its products, consistent our observation. also CO2 sensing response room-temperature humidity. DFT indicate La0.875Ca0.125FeO3(010) surface, concentration oxygen occurs without nearby, releases into semiconductor playing role a donor. interaction between local pre-adsorption nearby electron transfer CO2, which responsible for weakening