Chemical Physics Letters, Vol.687, 138-142, 2017
A theoretical insight into CO2 sensing performance on the orthorhombic LaMnO3 (010) surface
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. (C) 2017 Elsevier B.V. All rights reserved.