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学者姓名：王彬
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Abstract ：
Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are performed to investigate the geometric and electronic structures and chemical bonding of a series of Cu-doped zinc oxide clusters: CunZn3O3 (n = 1-4). The structural evolution of CunZn3O3 (n = 1-4) clusters may reveal the aggregation behavior of Cu atoms on the Zn3O3 cluster. The planar seven-membered ring of the CuZn3O3 cluster plays an important role in the structural evolution; that is, the Cu atom, Cu dimer (Cu-2) and Cu trimer (Cu-3) anchor on the CuZn3O3 cluster. Additionally, it is found that CunZn3O3 clusters become more stable as the Cu content (n) increases. Bader charge analysis points out that with the doping of Cu atoms, the reducibility of Cu aggregation (Cun-1) on the CuZn3O3 cluster increases. Combined with the d-band centers and the surface electrostatic potential (ESP), the reactivity and the possible reaction sites of CunZn3O3 (n = 1-4) clusters are also illustrated.
Keyword ：
copper-doped zinc oxide clusters copper-doped zinc oxide clusters density functional theory density functional theory reactivity reactivity structural evolution structural evolution
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| GB/T 7714 | Tao, Zhi-Wei , Zou, Han-Yi , Li, Hong-Hui et al. Theoretical Study on the Structures and Stabilities of CunZn3O3 (n=1-4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms [J]. | INORGANICS , 2024 , 12 (2) . |
| MLA | Tao, Zhi-Wei et al. "Theoretical Study on the Structures and Stabilities of CunZn3O3 (n=1-4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms" . | INORGANICS 12 . 2 (2024) . |
| APA | Tao, Zhi-Wei , Zou, Han-Yi , Li, Hong-Hui , Wang, Bin , Chen, Wen-Jie . Theoretical Study on the Structures and Stabilities of CunZn3O3 (n=1-4) Clusters: Sequential Doping of Zn3O3 Cluster with Cu Atoms . | INORGANICS , 2024 , 12 (2) . |
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Solar-driven methanation of carbon dioxide (CO2) with water (H2O) has emerged as an important strategy for achieving both carbon neutrality and fuel production. The selective methanation of CO2 was often hindered by the sluggish kinetics and the multiple competition of other C1 byproducts. To overcome this bottleneck, we utilized a biomass synthesis method to synthesize SiC rods and then constructed a direct Z-scheme heterojunction Co3O4/SiC catalyst. The substantial difference in work functions between SiC and Co3O4 served as a significant source of the charge driving force, facilitating the conversion of CO2 to CH4. The high-valent cobalt Co(IV) in Co3O4 acts as an active species to promote efficient dissociation of water. This favorable condition greatly enhanced the likelihood of a high concentration of electrons and protons around a single site on the catalyst surface for CO2 methanation. DFT calculation showed that the energy barrier of CO2 hydrogenation was significantly reduced at the Co3O4/SiC heterojunction interface, which changed the reaction pathway and completely converted the product from CO to CH4. The optimum CH4 evolution rate of Co3O4/SiC samples was 21.3 μmol g-1 h-1 with 100% selectivity. This study has an important guiding significance for the selective regulation of CO2 to CH4 products in photocatalysis applications. © 2024 American Chemical Society.
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| GB/T 7714 | Lin, M. , Cai, Q. , Xiao, Z. et al. Cooperation of Strong Electric Field and H2O Dissociation on Co3O4-Decorated SiC Rods for Photodriven CO2 Methanation with 100% Selectivity [J]. | Inorganic Chemistry , 2024 , 63 (31) : 14591-14601 . |
| MLA | Lin, M. et al. "Cooperation of Strong Electric Field and H2O Dissociation on Co3O4-Decorated SiC Rods for Photodriven CO2 Methanation with 100% Selectivity" . | Inorganic Chemistry 63 . 31 (2024) : 14591-14601 . |
| APA | Lin, M. , Cai, Q. , Xiao, Z. , Chen, H. , Wang, B. , Qiu, C. et al. Cooperation of Strong Electric Field and H2O Dissociation on Co3O4-Decorated SiC Rods for Photodriven CO2 Methanation with 100% Selectivity . | Inorganic Chemistry , 2024 , 63 (31) , 14591-14601 . |
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Based on molecular dynamics, modelling and analysis of the state of salt-free ionic emulsified asphalt system with the addition of calcium ions and magnesium ions (Ca2+and Mg2+, respectively). The effect of calcium and magnesium ions on the stability of sodium dodecyl sulfate (SDS)-emulsified asphalt was investigated. To determine the effect of the metal cations on the stability of anionic emulsified asphalt, the interfacial morphological distribution, interaction of the emulsifier with water molecules, and mobility of water molecules in the emulsifier head group/metal cations was investigated. The results of the simulation analysis show that, compared to a salt-free environment, the addition of Ca2+ or Mg2+ to a salt-containing system induces aggregation between the head groups of the SDS emulsifier molecules and reduces the thickness of the SDS emulsifier headgroup distribution along the Z-axis. This, in turn, weakens the stability of the anionic emulsified asphalt. Compared to the Ca2+-emulsified asphalt system, the Mg2+-emulsifier headgroup molecules are more easily bound to water molecules and more difficult to dissociate from them. Thus, the addition of Mg2+ is more likely to reduce the stability of the emulsion. Furthermore, the results of the simulated data analysis indicate that the addition of cations to the emulsified asphalt system, particularly Mg2+, reduces the mobility of the water molecules surrounding the head group, thereby reducing the stability of the emulsion. The results of the molecular simulations are consistent with the experimental results in the literature. Thus, the validity of using molecular dynamics to analyze the effect of metal cations on anionic emulsified asphalt was verified.
Keyword ：
Anionic emulsified asphalt Anionic emulsified asphalt Cation Cation Interaction energy Interaction energy Molecular dynamics Molecular dynamics Stability Stability
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| GB/T 7714 | Yuan, Yan , Chen, Hongyu , Wang, Yefei et al. How calcium and magnesium ions affect the stability of asphalt with anionic emulsifiers: A molecular dynamics study [J]. | CONSTRUCTION AND BUILDING MATERIALS , 2023 , 400 . |
| MLA | Yuan, Yan et al. "How calcium and magnesium ions affect the stability of asphalt with anionic emulsifiers: A molecular dynamics study" . | CONSTRUCTION AND BUILDING MATERIALS 400 (2023) . |
| APA | Yuan, Yan , Chen, Hongyu , Wang, Yefei , Xu, Song , Xue, Bin , Zou, Guilian et al. How calcium and magnesium ions affect the stability of asphalt with anionic emulsifiers: A molecular dynamics study . | CONSTRUCTION AND BUILDING MATERIALS , 2023 , 400 . |
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The size-selected copper single-cluster catalysts(SCCs) play a crucial role in catalyzing of CO2 hydrogenation. However, nature of size effect and hydrogenation mechanism is still unclear. Here, Density functional theory (DFT) calculations were performed to investigate activation and reaction mechanism of CO2 hydrogenation to methanol over copper single-clusters catalyst anchored on alpha-Al2O3(0001). Our results show that Cun(n = 1-9)/ Al2O3 catalysts significantly promote activation of CO2 in a bent configuration due to the synergistic interaction associated with Cun-Al2O3(0001) interfacial site. Bader charge analysis suggested electron transfer occurring from Cun-Al2O3(0001) interface to CO2, leading to negatively charged CO2. We find descriptors of deviation of CO2 bonds length and bonds angle, D-band center of Cun(n = 1-9) cluster that can well descript for determining activation degree of CO2. Especially, the Cu5/alpha-Al2O3(0001) has the best activity for CO2 hydrogenation among them. Furthermore, reaction mechanism of CO2 hydrogenation at Cu5/Al2O3 interface have been explored. Methanol synthesis takes formate route and direct C-O bond cleavage route competitive with rate-dominant step of HCOO* and HO* hydrogenation, respectively. While CO-hydrogenation produced by RWGS route is not feasible because of high activation barrier of formed CO intermediate(1.95 eV). This study will provide insight into designing and application of ultrahigh-performance Cu-based single-cluster catalysts for CO2 hydrogenation.
Keyword ：
CO2 hydrogenation CO2 hydrogenation Cu single-cluster catalyst Cu single-cluster catalyst Interfacial site Interfacial site Synergistic catalysis Synergistic catalysis
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| GB/T 7714 | Zhou, Hegen , Zhu, Jia , Jin, Hua et al. Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol [J]. | MOLECULAR CATALYSIS , 2023 , 551 . |
| MLA | Zhou, Hegen et al. "Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol" . | MOLECULAR CATALYSIS 551 (2023) . |
| APA | Zhou, Hegen , Zhu, Jia , Jin, Hua , Li, Yanli , Wang, Bin , Huang, Shuping et al. Interfacial synergistic catalysis of Cun single-cluster catalysts anchored on α-Al2O3(0001) for promoting hydrogenation of CO2 to methanol . | MOLECULAR CATALYSIS , 2023 , 551 . |
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Framework modification of graphitic carbon nitride (g-C3N4) with organic molecules is recognized as an effective strategy to enhance its photocatalytic performance by improving the charge separation in g-C3N4. In this work, pyromellitic diimide (PD) with strong electron-withdrawing ability and conjugated structure was linked to g-C3N4 skeleton by simple solution blending to prepare a composite of g-C3N4@PD. It is found that the resultant composite exhibited much higher photocatalytic activity than pristine g-C3N4 in the photodegradation of an anionic dye of sulforhodamine B (SRB). Specifically, the composite with PD of 1% in weight ratio showed a degradation rate constant 3.8 times and 5.1 times that of g-C3N4 under the illumination of visible light and ultra violet light, respectively. Moreover, g-C3N4@PD revealed highly selective photodegradation in favor of a cationic dye of malachite green in its mixture with the anionic dye of SRB, which is attributed to preferential adsorption of the cationic dye onto the negatively charged photocatalyst. In addition, the composite maintained a high photodegradation efficiency of 98.2% at the end of five cycles of the photodegradation of SRB, suggesting good photocatalytic stability. It is proposed that enhanced photocatalytic activity of the composite is related to the electron-withdrawing effect of PD, which facilitates the separation of photo-induced electrons from the g-C3N4 skeleton to the boundary PD to inhibit the recombination of the photogenerated electron/hole pairs in g-C3N4 skeleton. The facilely prepared g-C3N4@PD is a promising photocatalyst in environmental remediation.
Keyword ：
Carbon nitride Carbon nitride Composite Composite Photocatalyst Photocatalyst Pyromellitic diimide Pyromellitic diimide Selective photodegradation Selective photodegradation
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| GB/T 7714 | Wang, Zhao , Fang, Zhongpu , Wang, Bin et al. Graphitic carbon nitride facilely modified with pyromellitic diimide with enhanced photocatalytic activity and good selectivity towards the photodegradation of cationic dyes [J]. | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS , 2022 , 652 . |
| MLA | Wang, Zhao et al. "Graphitic carbon nitride facilely modified with pyromellitic diimide with enhanced photocatalytic activity and good selectivity towards the photodegradation of cationic dyes" . | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 652 (2022) . |
| APA | Wang, Zhao , Fang, Zhongpu , Wang, Bin , Zhang, Yongfan , Yang, Mujie , Li, Yang . Graphitic carbon nitride facilely modified with pyromellitic diimide with enhanced photocatalytic activity and good selectivity towards the photodegradation of cationic dyes . | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS , 2022 , 652 . |
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Thorium oxide has many important applications in industry. In this article, theoretical calculations have been carried out to explore the hydrolysis reactions of the ThOn (n=1-3) clusters. The reaction mechanisms of the O-deficient ThO and the O-rich ThO3 are compared with the stoichiometric ThO2. The theoretical results show good agreement with the prior experiments. It is shown that the hydrolysis mainly occurred on the singlet potential surface. The overall reactions consist of two hydrolysis steps which are all favourable in energy. The effects of oxygen content on the hydrolysis are elucidated. Interestingly, among them, the peroxo group O-2(2-) in ThO3 is converted to the HOO- ligand, behaving like the terminal O2- in the hydrolysis which is transformed into the HO- groups. In addition, natural bond orbital (NBO) analyses were employed to further understand the bonding of the pertinent species and to interpret the differences in hydrolysis.
Keyword ：
chemical bonding chemical bonding hydrolysis hydrolysis oxygen content oxygen content reaction mechanism reaction mechanism thorium oxide cluster thorium oxide cluster
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| GB/T 7714 | Wang, Bin , Ye, Shu , Zhang, Si-Yuan et al. Reactions of Thorium Oxide Clusters with Water: The Effects of Oxygen Content [J]. | CHEMPHYSCHEM , 2022 . |
| MLA | Wang, Bin et al. "Reactions of Thorium Oxide Clusters with Water: The Effects of Oxygen Content" . | CHEMPHYSCHEM (2022) . |
| APA | Wang, Bin , Ye, Shu , Zhang, Si-Yuan , Fang, Hong-Ling , Zhang, Yong-Fan , Xia, Chan-Juan et al. Reactions of Thorium Oxide Clusters with Water: The Effects of Oxygen Content . | CHEMPHYSCHEM , 2022 . |
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A novel heterometallic platinum(II)-silver(I) alkynyl complex [PtAg(dppm)(2)(C CC6H4COOCH3-4)(2)Cl] (1) (dppm = bis(diphenylphosphino)methane) forms two different crystalline polymorphs that can be separately obtained on manipulating the recrystallization solvents. Two crystalline structures were confirmed by X-ray crystallography. Morphology-dependent photoluminescence behaviours were observed. Pale yellow rod-like crystals 1 center dot CH2Cl2 (1a) exhibit strongly cyan luminescence (lambda(em) = 476 nm, tau = 10.8 mu s) at room temperature and have a rhombohedral Pbca structure, while weak green luminescent prismatic crystals 1 center dot 2CH(3)OH (1b) (lambda(em) = 491 nm, = 3.3 mu s) have a triclinic P1 ( ) over bar structure with shorter Pt center dot center dot center dot Ag distance (3.0418(3) angstrom), and significant intra/inter-molecular hydrogen bonds between O-H protons from different methanol molecules as H donors and an oxygen atom of the alkynyl ligand (d(O-H center dot center dot center dot O) = 2.185 angstrom) from the 1 unit, and the Cl atom from the neighbouring 1 unit (d(O-H center dot center dot center dot Cl) = 2.335 angstrom). Meanwhile, 1a displays significant mechanochromism, with an intriguing emission color change from cyan to green under UV irradiation at 365 nm. The powder XRD test results indicate that the morphology transition between crystalline and partial amorphous states is responsible for the mechanochromism phenomenon of 1a.
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| GB/T 7714 | Wei, Qiao-Hua , Zhang, Si-Qi , Ma, Xian-Jian et al. A novel heterometallic platinum(II)-silver(I) alkynyl complex [PtAg(dppm)(2)(C CC6H4COOCH3-4)(2)Cl] with two crystal morphologies exhibiting morphology-dependent photoluminescence [J]. | NEW JOURNAL OF CHEMISTRY , 2022 , 46 (39) : 18990-18995 . |
| MLA | Wei, Qiao-Hua et al. "A novel heterometallic platinum(II)-silver(I) alkynyl complex [PtAg(dppm)(2)(C CC6H4COOCH3-4)(2)Cl] with two crystal morphologies exhibiting morphology-dependent photoluminescence" . | NEW JOURNAL OF CHEMISTRY 46 . 39 (2022) : 18990-18995 . |
| APA | Wei, Qiao-Hua , Zhang, Si-Qi , Ma, Xian-Jian , Huang, Zheng-Zhao , Wang, Bin . A novel heterometallic platinum(II)-silver(I) alkynyl complex [PtAg(dppm)(2)(C CC6H4COOCH3-4)(2)Cl] with two crystal morphologies exhibiting morphology-dependent photoluminescence . | NEW JOURNAL OF CHEMISTRY , 2022 , 46 (39) , 18990-18995 . |
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The adsorption behaviors of CO2 at the Cu-n/TiC(001) interfaces (n = 1-8) have been investigated using the density functional theory method. Our results reveal that the introduction of copper clusters on a TiC surface can significantly improve the thermodynamic stability of CO2 chemisorption. However, the most stable adsorption site is sensitive to the size and morphology of Cun particles. The interfacial configuration is the most stable structure for copper clusters with small (n <= 2) and large (n >= 8) sizes, in which both Cu particles and TiC support are involved in CO2 activation. In such a case, the synergistic behavior is associated with the ligand effect introduced by directly forming adsorption bonds with CO2. For those Cu-n clusters with a medium size (n = 3-7), the configuration where CO2 adsorbs solely on the exposed hollow site constructed by Cu atoms at the interface shows the best stability, and the charger transfer becomes the primary origin of the synergistic effect in promoting CO2 activation. Since the most obvious deformation of CO2 is observed for the TiC(001)-surface-supported Cu-4 and Cu-7 particles, copper clusters with specific sizes of n = 4 and 7 exhibit the best ability for CO2 activation. Furthermore, the kinetic barriers for CO2 dissociation on Cu-4- and Cu-7-supported TiC surfaces are determined. The findings obtained in this work provide useful insights into optimizing the Cu/TiC interface with high catalytic activation of CO2 by precisely controlling the size and dispersion of copper particles.
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| GB/T 7714 | Li, Yanli , Fang, Zhongpu , Zhou, Hegen et al. Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO2 Activation [J]. | ACS OMEGA , 2021 , 6 (41) : 27259-27270 . |
| MLA | Li, Yanli et al. "Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO2 Activation" . | ACS OMEGA 6 . 41 (2021) : 27259-27270 . |
| APA | Li, Yanli , Fang, Zhongpu , Zhou, Hegen , Li, Yi , Wang, Bin , Huang, Shuping et al. Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO2 Activation . | ACS OMEGA , 2021 , 6 (41) , 27259-27270 . |
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H2S is abundantly available in nature, and it is a common byproduct in industries. Molybdenum sulfides have been proved to be active in the catalytic decomposition of hydrogen sulfide (H2S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H2S with MS3 (M = Mo, W) clusters. The reaction mechanism of H2S with MoS3 is roughly the same as that of the reaction with WS3, and the free-energy profile of the reaction with MoS3 is slightly higher than that of the reaction with WS3. The overall driving forces (-Delta G) are positive, and the overall reaction barriers (Delta G(b)) are rather small, indicating that such H-2 productions are product-favored. MS3 (M = Mo, W) clusters have clawlike structures, which have electrophilic metal sites to receive the approaching H2S molecule. After several hydrogen-atom transfer (HAT) processes, the final MS4 center dot H-2 (IM-4) complexes are formed, which could desorb H-2 at a relatively low temperature. The singlet product MS4 clusters contain the singlet S-2 moiety, similar to the adsorbed singlet S-2 on the surface of sulfide catalysts. The theoretical results are compared with the experiments of heterogeneous catalytic decomposition of H2S by MoS2 catalysts. Our work may provide some insights into the optimal design of the relevant catalysts.
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| GB/T 7714 | Wang, Bin , Zhang, Si-Yuan , Ye, Ling-Hong et al. Exploring the Reaction Mechanism of H2S Decomposition with MS3 (M = Mo, W) Clusters [J]. | ACS OMEGA , 2020 , 5 (22) : 13324-13332 . |
| MLA | Wang, Bin et al. "Exploring the Reaction Mechanism of H2S Decomposition with MS3 (M = Mo, W) Clusters" . | ACS OMEGA 5 . 22 (2020) : 13324-13332 . |
| APA | Wang, Bin , Zhang, Si-Yuan , Ye, Ling-Hong , Zhang, Xiao-Fei , Zhang, Yong-Fan , Chen, Wen-Jie . Exploring the Reaction Mechanism of H2S Decomposition with MS3 (M = Mo, W) Clusters . | ACS OMEGA , 2020 , 5 (22) , 13324-13332 . |
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Geometric and electronic structures of a series of bi-nuclear niobium sulfide clusters, Nb(2)S0 (n=4-7), were investigated by the theoretical calculations. Vertical detachment energies were estimated based on the generalized Koopmans' theorem and were used to simulate the anionic photoelectron spectra. The structural evolution behaviors were found to be present in the sequential sulfidation of Nb2S>-/0. Concretely, the additional sulfur atoms tended to occupy the bridging sites of Nb2S>-/0 (n=4, 5) clusters. Then varied poly-sulfur ligands (i.e., bridging S0 (n=6, 7) clusters. Frontier molecular orbitals were analyzed to understand the chemical bonding. It was found that the highest occupied molecular orbital of Nb(2)Scluster, even the sulfur-rich Nb2S- cluster, still retained the Nb-Nb bonding features. The results were compared with the analogs Mo(2)S0 (n=4-7) clusters. The findings in structures and chemical bonding may provide insight into the properties of niobium sulfides, especially for the sulfur-rich surfaces.
Keyword ：
Chemical bonding Chemical bonding Density functional theory Density functional theory Niobium sulfide cluster Niobium sulfide cluster Simulated photoelectron spectrum Simulated photoelectron spectrum Structural evolution Structural evolution
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| GB/T 7714 | Wang, Bin , Zhang, Si-Yuan , Li, Qian-Qian et al. Structural Evolution and Chemical Bonding in Bi-nuclear Niobium Sulfide Clusters: Nb2Sn-/0 (n=4-7) [J]. | JOURNAL OF CLUSTER SCIENCE , 2019 , 30 (3) : 735-746 . |
| MLA | Wang, Bin et al. "Structural Evolution and Chemical Bonding in Bi-nuclear Niobium Sulfide Clusters: Nb2Sn-/0 (n=4-7)" . | JOURNAL OF CLUSTER SCIENCE 30 . 3 (2019) : 735-746 . |
| APA | Wang, Bin , Zhang, Si-Yuan , Li, Qian-Qian , Zhang, Xiao-Fei , Huang, Xin , Chen, Wen-Jie . Structural Evolution and Chemical Bonding in Bi-nuclear Niobium Sulfide Clusters: Nb2Sn-/0 (n=4-7) . | JOURNAL OF CLUSTER SCIENCE , 2019 , 30 (3) , 735-746 . |
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