Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

Abstract The contribution of defect structure to the catalytic property of α-MnO2 nanorod still keeps mysterious right now. Using microfacet models representing defect structure and bulk models with high Miller index, several parameters, such as cohesive energy, surface energy, density of state, ele...

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Autores principales:	Pengsen Zhao, Guifa Li, Haizhong Zheng, Shiqiang Lu, Ping Peng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/39d16059a1a8467da2c8c412947625ef
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spelling	oai:doaj.org-article:39d16059a1a8467da2c8c412947625ef2021-12-02T13:20:21ZInsight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research10.1038/s41598-021-83861-22045-2322https://doaj.org/article/39d16059a1a8467da2c8c412947625ef2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83861-2https://doaj.org/toc/2045-2322Abstract The contribution of defect structure to the catalytic property of α-MnO2 nanorod still keeps mysterious right now. Using microfacet models representing defect structure and bulk models with high Miller index, several parameters, such as cohesive energy, surface energy, density of state, electrostatic potential, et al., have been used to investigate the internal mechanism of their chemical activities by first-principles calculation. The results show that the trend in surface energies of microfacet models follows as E surface[(112 × 211)] > E surface[(110 × 211)] > E surface[(100 × 211)] > E surface[(111 × 211)] > E surface[(112 × 112)] > E surface[(111 × 112)], wherein all of them are larger than that of bulk models. So the chemical activity of defect structure is much more powerful than that of bulk surface. Deep researches on electronic structure show that the excellent chemical activity of microfacet structure has larger value in dipole moments and electrostatic potential than that of bulk surface layer. And the microfacet models possess much more peaks of valent electrons in deformantion electronic density and molecular orbital. Density of state indicates that the excellent chemical activity of defect structure comes from their proper hybridization in p and d orbitals.Pengsen ZhaoGuifa LiHaizhong ZhengShiqiang LuPing PengNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Pengsen Zhao Guifa Li Haizhong Zheng Shiqiang Lu Ping Peng Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
description	Abstract The contribution of defect structure to the catalytic property of α-MnO2 nanorod still keeps mysterious right now. Using microfacet models representing defect structure and bulk models with high Miller index, several parameters, such as cohesive energy, surface energy, density of state, electrostatic potential, et al., have been used to investigate the internal mechanism of their chemical activities by first-principles calculation. The results show that the trend in surface energies of microfacet models follows as E surface[(112 × 211)] > E surface[(110 × 211)] > E surface[(100 × 211)] > E surface[(111 × 211)] > E surface[(112 × 112)] > E surface[(111 × 112)], wherein all of them are larger than that of bulk models. So the chemical activity of defect structure is much more powerful than that of bulk surface. Deep researches on electronic structure show that the excellent chemical activity of microfacet structure has larger value in dipole moments and electrostatic potential than that of bulk surface layer. And the microfacet models possess much more peaks of valent electrons in deformantion electronic density and molecular orbital. Density of state indicates that the excellent chemical activity of defect structure comes from their proper hybridization in p and d orbitals.
format	article
author	Pengsen Zhao Guifa Li Haizhong Zheng Shiqiang Lu Ping Peng
author_facet	Pengsen Zhao Guifa Li Haizhong Zheng Shiqiang Lu Ping Peng
author_sort	Pengsen Zhao
title	Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
title_short	Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
title_full	Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
title_fullStr	Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
title_full_unstemmed	Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research
title_sort	insight into the surface activity of defect structure in α-mno2 nanorod: first-principles research
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/39d16059a1a8467da2c8c412947625ef
work_keys_str_mv	AT pengsenzhao insightintothesurfaceactivityofdefectstructureinamno2nanorodfirstprinciplesresearch AT guifali insightintothesurfaceactivityofdefectstructureinamno2nanorodfirstprinciplesresearch AT haizhongzheng insightintothesurfaceactivityofdefectstructureinamno2nanorodfirstprinciplesresearch AT shiqianglu insightintothesurfaceactivityofdefectstructureinamno2nanorodfirstprinciplesresearch AT pingpeng insightintothesurfaceactivityofdefectstructureinamno2nanorodfirstprinciplesresearch
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Insight into the surface activity of defect structure in α-MnO2 nanorod: first-principles research

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