期刊
SURFACE SCIENCE
卷 624, 期 -, 页码 37-43出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2014.01.019
关键词
Formamide; Montmorillonite; Inner surface; Adsorption; Cooperative effect; Density functional theory calculations
资金
- National Natural Science Foundation of China [91016002, 51134004, 21373140]
- Open Research Fund of State Key Laboratory of Oil and Gas Reservoir Geology and Exploration of Southwest Petroleum University [PLN1118]
Density functional theory calculations were performed to characterize the low-lying structures of formamide (FA) and protonated formamide (FAH) in the interlayer space of montmorillonite (MMT). The interactions among FA/FAH, H2O, Na+, and the inner surface of MMT were systematically analyzed. The carbonyl-0 of FA/FAH has strong coulomb interaction with Na+, while its amide-H forms hydrogen bonds (HBs) with water and MMT surface. The adsorption of FA is promoted by H2O, which exhibits a cooperative adsorption effect by enhancing the FA-Na+ coulomb interaction and by forming HBs with FA. Our study reveals the structural basis of FA/FAH as an intercalator for MMT splitting. (c) 2014 Elsevier B.V. All rights reserved.
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