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Keyword: Density functional theory

ab initio Thermodynamic Study of the CO2 Capture Properties of M2CO3 (M = Na, K)- and CaCO3-Promoted MgO Sorbents Towards Forming Double Salts

Yuhua Duan , Keling Zhang, Xiaohong S. Li, David L. King, Bingyun Li, Lifeng Zhao, Yunhan Xiao

DOI: 10.4209/aaqr.2013.05.0178 | Volume: 14| Issue: 2| Pages: 470-479
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NO Adsorption and Oxidation on Mn Doped CeO2 (111) Surfaces: A DFT+U Study

Lu Liu, Chenghang Zheng, Junfeng Wang, Yongxin Zhang, Xiang Gao , Kefa Cen

DOI: 10.4209/aaqr.2017.12.0597 | Volume: 18| Issue: 4| Pages: 1080-1088
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An Insight into Electrostatic Field Effects on SO3 Adsorption by CaO with CO2, SO2 and H2O: A DFT Approach

Lu Liu, Quanjin Deng, Chenghang Zheng, Shuang Wang, Junfeng Wang , Xiang Gao

DOI: 10.4209/aaqr.2019.04.0206 | Volume: 19| Issue: 10| Pages: 2320-2330
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