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Indexed by:期刊论文

Date of Publication:2017-11-01

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE

Volume:687

Page Number:138-142

ISSN No.:0009-2614

Abstract: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.