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论文类型：期刊论文
发表时间：2017-11-01
发表刊物：CHEMICAL PHYSICS LETTERS
收录刊物：SCIE
卷号：687
页面范围：138-142
ISSN号：0009-2614
摘要：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.