期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 136, 期 2, 页码 698-704出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja4102979
关键词
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-FG02-12ER16362]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DEAC02-05CH11231]
- Kenneth E. and Marion S. Owens Endowed Fellowship
- Louise T. Dosdall Fellowship
- NIST NRC
- Gerald K. Branch fellowship
- Phillips 66 Departmental Excellence Fellowship
Gas separations with porous materials are economically important and provide a unique challenge to fundamental materials design, as adsorbent properties can be altered to achieve selective gas adsorption. Metal organic. frameworks represent a rapidly expanding new class of porous adsorbents with a large range of possibilities for designing materials with desired functionalities. Given the large number of possible, framework structures, quantum mechanical computations can provide useful guidance in prioritizing the synthesis of the most useful materials for a given, application. Here, we show that such calculations can predict a new metal-organic framework of potential utility for separation of dinitrogen from methane, a particularly challenging separation of critical value for utilizing natural gas. An open V(II) site incorporated into a metal-organic framework can provide a material with a considerably higher methane, based on strong selective back bonding with the former but not the enthalpy of adsorption for dinitrogen latter.
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