Výsledky vyhledávání - "Si-Ying Zhong"

Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers

Autor: Si-Ying Zhong, Shao-Yi Wu, Gao-Jun Zhang, Jia-Xing Guo, Li-Na Wu, Xing-Yuan Yu

Publikováno v: Physical chemistry chemical physics : PCCP. 23(18)

From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH3 and H2S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are syste

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b19f27e87169e4ed704e3d2c0cdc3f07
https://pubmed.ncbi.nlm.nih.gov/33942039

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Theoretical studies of the defect structures and spin Hamiltonian parameters for manganese(II) and nickel(II) doped Zn(en)3(NO3)2 single crystals

Autor: Shao-Yi Wu, Si-Ying Zhong, Xu-Sheng Liu, Li-Juan Zhang

Publikováno v: Philosophical Magazine. 99:770-788

The spin Hamiltonian parameters (g factors, hyperfine structure constants and zero-field splittings D and E) and local structures for Mn2+ and Ni2+ in [Zn(en)3](NO3)2 single crystal are theoretical...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8362fcd8307d3e7ab107be9614818011
https://doi.org/10.1080/14786435.2018.1554914

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Investigations of g Factors and Local Structures for Cu(en) $$_{3}^{{2 + }}$$ Groups in Cu(en)3SO4 and Cu(en)3Cu(CN)3 Polycrystalline Powders

Autor: Si-Ying Zhong, Fu Zhang, Li-Juan Zhang, Xu-Sheng Liu, Shao-Yi Wu

Publikováno v: Russian Journal of Physical Chemistry A. 92:2744-2749

From the perturbation formulas for g factors for an orthorhombically compressed octahedral 3d9 group, g factors, and local structures for the [Cu(en)3]2+ groups in Cu(en)3SO4 and Cu(en)3Cu(CN)3 powders are theoretically investigated. The local struct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6af4f1e55d99bcea581dcbd8f58de88c
https://doi.org/10.1134/s0036024418130368

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Theoretical Investigations on the Structural, Electronic and Spectral Properties of VFn (n = 1–7) Clusters

Autor: Shao-Yi Wu, Si-Ying Zhong, Li Peng, Xiaohong Chen, Jia-Xing Guo

Publikováno v: Zeitschrift für Naturforschung A. 73:1091-1104

Density functional theory (DFT) investigations on neutral and anionic VFn (n = 1–7) clusters are performed, and the geometric structures, relative stability as well as electronic and spectral [IR, Raman and ultraviolet-visible (UV-Vis)] properties

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::87b34a255be38f470b659e37338aca7b
https://doi.org/10.1515/zna-2018-0102

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Janus WSSe monolayer adsorbed with transition-metal atoms (Fe, Co and Ni): excellent performance for gas sensing and CO catalytic oxidation

Autor: Si-Ying Zhong, Gao-Qiang Shen, Xing-Yuan Yu, Gao-Jun Zhang, Shao-Yi Wu, Jia-Xing Guo

Publikováno v: Applied Surface Science. 565:150558

The adsorption behaviors of Janus WSSe monolayer for transition-metal (TM) Fe, Co and Ni atoms, gas sensing mechanism of Ni-WSSe monolayer for harmful gas molecules CO, NH3 and H2S, and catalytic performance of Fe-WSSe monolayer for CO oxidation are

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c3ed3865815faedb8d8f655e87351456
https://doi.org/10.1016/j.apsusc.2021.150558

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DFT calculations of the defect structures, electronic structures, and EPR parameters for three Rh2+centers in AgCl

Autor: Li-Juan Zhang, Li-Na Wu, Shao-Yi Wu, Qin-Qin Tan, Si-Ying Zhong

Publikováno v: Magnetic Resonance in Chemistry. 56:196-209

The local structures for various Rh2+ centers in AgCl are theoretically studied using density functional theory (DFT) with periodic CP2K program. Through geometry optimizing, the stable ground states with minimal energies and electronic structures ar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::90ff0d014466512f23f7d7d3b23d5686
https://doi.org/10.1002/mrc.4685

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Theoretical studies of structural, electronic, and magnetic properties for small V2Fn0,− (2 ≤ n ≤ 7) clusters using first-principles calculations

Autor: Qing Zhang, Xiaohong Chen, Li Peng, Gui-Jun Chen, Shao-Yi Wu, Si-Ying Zhong

Publikováno v: Journal of Nanoparticle Research. 21

The structural, electronic, and magnetic properties of V2Fn0,− (2 ≤ n ≤ 7) clusters are investigated by using density functional theory (DFT) calculations. The spin multiplicities of the lowest isomers of the optimized V2Fn0,− (2 ≤ n ≤ 7)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c59b77b044f95cbb3851d530a8a619a5
https://doi.org/10.1007/s11051-019-4537-y

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First-principles investigations on the visible light photocatalytic activity of NaNbO3 by N and F doping

Autor: Shao-Yi Wu, Si-Ying Zhong, Yong-Qiang Xu, Li-Na Wu, Li-Juan Zhang

Publikováno v: The European Physical Journal B. 92

To enhance the photocatalytic activity of NaNbO3 (NNO) for hydrogen production through water splitting, monodoping with N or F atoms and codoping with (N, F) atom pairs are applied to modulate the electronic structures of NNO, which are calculated wi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::07e7d4832065e126ec802717c1743caa
https://doi.org/10.1140/epjb/e2019-90467-5

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