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A theoretical insight into CO2 sensing performance on the orthorhombic LaMnO3 (010) surface
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-09-07 , DOI: 10.1016/j.cplett.2017.09.007 Xiao-Feng Wang , Wei Ma , Xue-Zhi Song , Ji-Fan Hu
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-09-07 , DOI: 10.1016/j.cplett.2017.09.007 Xiao-Feng Wang , Wei Ma , Xue-Zhi Song , Ji-Fan Hu
DFT is employed to investigate the adsorption of CO2 on the orthorhombic LaMnO3 (010) surface. The results show that carbonate-like structure is the most stabilized mode. The electronic property of LaMnO3 (010) can be modulated by the transferred electrons from CO2 molecule. The results indicate the LaMnO3 is a promising sensing material to detect CO2 gas.
中文翻译:
关于正交晶LaMnO 3(010)表面上的CO 2感测性能的理论见解
DFT用于研究斜方晶LaMnO 3(010)表面上CO 2的吸附。结果表明,碳酸盐样结构是最稳定的模式。LaMnO 3(010)的电子性质可以通过从CO 2分子转移来的电子来调节。结果表明,LaMnO 3是检测CO 2气体的有前途的传感材料。
更新日期:2017-09-07
中文翻译:
关于正交晶LaMnO 3(010)表面上的CO 2感测性能的理论见解
DFT用于研究斜方晶LaMnO 3(010)表面上CO 2的吸附。结果表明,碳酸盐样结构是最稳定的模式。LaMnO 3(010)的电子性质可以通过从CO 2分子转移来的电子来调节。结果表明,LaMnO 3是检测CO 2气体的有前途的传感材料。