@inproceedings{e4e37175b8e9429d96563a2cc5f28c52,
title = "Development of materials-by-design for CO2 capture applications",
abstract = "The efficient separation and storage of CO2 from power plant flue gases can reduce the amount of CO2 released into the atmosphere and mitigate global warming. Potential candidates for industrial applications are solid sorbent materials. Crucial factors to control the efficiency of porous sorbent materials include the framework and pore structure, and the chemical and physical reactivity of CO2 within the pores. Computational modeling approaches, based on density functional theory (DFT) and van der Waals-DFT, have been applied to nanoporous solid - manganese dioxide α-MnO2. We found that the types and charges of cations as dopants in the a-MnO2 and the concentration of CO2 influence the structural features of a-MnO2, which control its CO2 selectivity performance within the flue gases.",
keywords = "Carbon capture, Density functional theory, Porous solid, Van der Waals-DFT",
author = "Izaak Williamson and Lan Li",
year = "2014",
doi = "10.1002/9781118888735.ch14",
language = "English",
isbn = "9781118888209",
series = "TMS Annual Meeting",
pages = "111--115",
booktitle = "Energy Technology 2014",
note = "Energy Technology 2014: Carbon Dioxide Management and Other Technologies - TMS 2014 143rd Annual Meeting and Exhibition ; Conference date: 16-02-2014 Through 20-02-2014",
}