The Stability and Optical Gap of Zinc Oxide Clusters (ZnO)&lt;SUB&gt;&lt;I&gt;n&lt;/I&gt;&lt;/SUB&gt; (&lt;I&gt;n&lt;/I&gt; = 2–18)

Zhao, Huxian; Chen, Xiaoshuang; Dong, Ruibin; Lu, Wei

doi:10.1166/jnn.2012.5129

Cited by 9 publications

(3 citation statements)

References 23 publications

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“…For the (ZnO) n (n = 3-5), the obtained results are in good agreement with the previous theoretical studies (Wang et al 2007;Zhao et al 2012;Chen et al 2016). The global minimum for small (ZnO) n clusters (n = 2-5) are shown to be the planar rings.…”

Section: Global Minimum Of (Zno) N (N = 3-6)supporting

confidence: 90%

“…After changing from the Rigid ion Model to the Shell Model, the planar ring has the higher energy than the tube and two other 3D structures. The study performed by Zhao who optimized the cluster structures using the GGA-PBE level of theory along with a complete basis set of 6-311 g (d) has also predicted the "tube-like" structure to be the most stable structure of (ZnO) 6 (Zhao et al 2012). Recently, Chen et al (2016) reported the global geometry optimization of (ZnO) n clusters using an evolutionary hybrid genetic algorithm (HGA).…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

Nguyen

Jiang

et al. 2020

Adsorption

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In this work a number of computational methods have been applied to study the adsorption of dimethylmercury (DMM) on the (ZnO) 6 cluster and the influences of the supports (MgO, SBA-15) and external ions (Cl − , OH −) on the adsorption process: the energy and electronic properties were calculated using Geometry, Frequency, Noncovalent, eXtended Tight Binding method; global minimum was found by using the Artificial Bee Colony algorithm; the Growing String Method was used to scan the potential energy surface to determine the transition states, and the stability of the adsorption products was investigated via molecular dynamic simulations. The calculated results show that the interaction between (ZnO) 6 and DMM are both kinetically and thermodynamically favorable. The strong chemisorption of DMM on the (ZnO) 6 /MgO and (ZnO) 6 / SBA-15 is the consequence of the interaction between (ZnO) 6 cluster and the supports. The higher adsorption affinity toward DMM of (ZnO) 6 /MgO, compared to (ZnO) 6 /SBA-15, is due to the synergistic effect of MgO with (ZnO) 6. However, in the OH − ion environment, (ZnO) 6 /SBA-15, reversely, seemed to be a better adsorbent for DMM molecules.

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Section: Global Minimum Of (Zno) N (N = 3-6)supporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

Nguyen

Jiang

et al. 2020

Adsorption

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show abstract

“…Also, Castañeda, L. can prepared the ZnO nanocages which suitable for gas sensors by simple experimental technique [48]. Recently, theoretical calculation have been explored the geometric structure and electronic properties of (ZnO) n cluster with various sizes [104,[124][125][126][127][128]. Many researchers founded that (ZnO) 12 as ZnOSL is more favorable phase than other ZnO polymorphs [128][129][130].…”

Section: Introductionmentioning

confidence: 99%

Adsorption and conversion of small gases on TiO2 nanoparticles and surfaces of modified TiO2

Pipornpong

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Adsorptions of small gases and their reactions on modified anatase TiO2 (001) as ZnOSL supported on anatase TiO2 (001), (ZnOSL/TiO2), and Mn–doped TiO2 (001) surfaces have been studied by density functional theory (DFT) method. The calculation models relied on both of clusters and periodic boundary conditions (PBCs). It was found that Ti5C and O2c sites on anatase TiO2 (001) are active for ZnOSL supporting. The conversion of carbon monoxide by oxygen forming carbon dioxide gas over the ZnOSL/TiO2 composite was studied. Moreover, ZnOSL, transition metals, and non–metals doped–ZnOSL clusters have studied to understand the properties of their surfaces. Resulting from the study of small gases on the Sc–ZnOSL, the most stable adsorption configuration is SO2 adsorption. The most decreasing of energy gap for N2O bridge–structured adsorption on Sc–ZnOSL was found. The Sc–ZnOSL used as N2O or SO2 sensing material was suggested. For the system of Mn–doped anatase (001) surface, Mn–doped anatase (001) surface enhances the activity of O2 pre–adsorption and CO adsorption for CO to CO2 conversion. Therefore, the results indicate that modified anatase (001) surface can be used for the conversion of carbon monoxide by oxygen gas forming carbon dioxide gas reaction.

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An experimental and theoretical investigation of the structure of synthesized ZnO powder

et al. 2018

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The Stability and Optical Gap of Zinc Oxide Clusters (ZnO)<SUB><I>n</I></SUB> (<I>n</I> = 2–18)

Cited by 9 publications

References 23 publications

Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

Adsorption and conversion of small gases on TiO2 nanoparticles and surfaces of modified TiO2

An experimental and theoretical investigation of the structure of synthesized ZnO powder

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