Effect of manganese dioxide crystal structure on adsorption of SO2 by DFT and experimental study

作者: Xue Ye , Xia Jiang , Lin Chen , Wenju Jiang , Hualin Wang

DOI: 10.1016/J.APSUSC.2020.146477

关键词: Inorganic chemistryCrystal structureCrystalAdsorptionDensity functional theoryManganeseMoleculeMaterials scienceCatalysisCharge density

摘要: … relatively strong adsorption energy to form a stable adsorption structure, which is a chemical … the different crystal structure of MnO 2 has an important effect on adsorption and catalytic …

参考文章(40)
Shi-jun Su, Xiao-fan Zhu, Yong-jun Liu, Wen-ju Jiang, Yan Jin, None, A pilot-scale jet bubbling reactor for wet flue gas desulfurization with pyrolusite. Journal of Environmental Sciences-china. ,vol. 17, pp. 827- 831 ,(2005)
Yele Sun, Qi Jiang, Zifa Wang, Pingqing Fu, Jie Li, Ting Yang, Yan Yin, Investigation of the sources and evolution processes of severe haze pollution in Beijing in January 2013 Journal of Geophysical Research. ,vol. 119, pp. 4380- 4398 ,(2014) , 10.1002/2014JD021641
Yuxuan Wang, Qianqian Zhang, Jingkun Jiang, Wei Zhou, Buying Wang, Kebin He, Fengkui Duan, Qian Zhang, Sajeev Philip, Yuanyu Xie, Enhanced sulfate formation during China's severe winter haze episode in January 2013 missing from current models Journal of Geophysical Research. ,vol. 119, ,(2014) , 10.1002/2013JD021426
Fangyi Cheng, Jianzhi Zhao, Wene Song, Chunsheng Li, Hua Ma, Jun Chen, Panwen Shen, Facile controlled synthesis of MnO2 nanostructures of novel shapes and their application in batteries. Inorganic Chemistry. ,vol. 45, pp. 2038- 2044 ,(2006) , 10.1021/IC051715B
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Physical Review B. ,vol. 57, pp. 1505- 1509 ,(1998) , 10.1103/PHYSREVB.57.1505
Kideok D. Kwon, Keith Refson, Garrison Sposito, Defect-induced photoconductivity in layered manganese oxides: a density functional theory study. Physical Review Letters. ,vol. 100, pp. 146601- ,(2008) , 10.1103/PHYSREVLETT.100.146601
Li Shao, Guangde Chen, Honggang Ye, Yelong Wu, Zhijuan Qiao, Youzhang Zhu, Haibo Niu, Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study European Physical Journal B. ,vol. 86, pp. 54- ,(2013) , 10.1140/EPJB/E2012-30853-Y
C. Franchini, R. Podloucky, J. Paier, M. Marsman, G. Kresse, Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations Physical Review B. ,vol. 75, pp. 195128- ,(2007) , 10.1103/PHYSREVB.75.195128
Bingkai Zhang, Jing Liu, Chuguang Zheng, Ming Chang, Theoretical study of mercury species adsorption mechanism on MnO2(1 1 0) surface Chemical Engineering Journal. ,vol. 256, pp. 93- 100 ,(2014) , 10.1016/J.CEJ.2014.07.008