期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 134, 期 46, 页码 18940-18943出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja309818u
关键词
-
资金
- Office of Science, Advanced Scientific Computing Research, U.S. Department of Energy (DOE) [DE-AC02-05CH11231]
- DOE through the Carbon Capture Simulation Initiative (CCSI) [DE-AC02-05CH11231]
- DOE Office of Basic Energy Sciences (BES)
- Office of Advanced Scientific Computing Research [CSNEW918]
- Deutsche Forschungsgemeinschaft (DFG) [SPP 1570]
- DOE Advanced Research Projects Agency-Energy (ARPA-E)
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center
- DOE BES [DE-SC0001015]
- DOE Office of Science [DE-AC02-05CH11231]
Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO2 uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO2 uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest-neighbor framework atom distances from 3 to 4.5 angstrom. These predictors extend well to different Si:Al ratios and for both Na+ and Ca2+ cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据