ADVANCED FUNCTIONAL MATERIALS
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2022
·Vol. 32
·期 28
·2201906
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IF 19.924
Wei Wu,Liping Tong,Han Zhou,Tongxiang Fan
Low infrared emissivity materials play a key role in thermal camouflage or retardation. Among these, fillers can be easily shaped into various flexible forms and normally provide an omnidirectional and polarization-insensitive emissivity. However, conventional fillers suffer from drawbacks of full-waveband ultrahigh reflectivity, unsatisfactory thermal camouflage performances, or poor chemical/thermal stabilities. Herein, 2D MoSe 2 is discovered as a new semiconductor with intrinsic low infrared emissivity after first-principle density functional theory calculation and experimental demonstration on eight types of two-dimensional materials (2DMs). Mechanisms of electron–photon reflection and phonon–photon absorption for the low infrared emissivity are proposed. A two-step microwave-assisted amination process is developed to exfoliate the nanosheets and obtain a desired low infrared emissivity. The as-obtained chitosan modified MoSe 2 (CS@MoSe 2 ) has an ultrahigh spectral reflectivity of 78%–86% in 8–14 µm, and its resin-based coating still exhibits a low infrared emissivity of 0.32 and shows a dramatic reduction in radiation temperature of 28 °C for a hot object at 70 °C. Besides, CS@MoSe 2 can endure a high temperature of 220 °C and is demonstrated with a long-term thermal camouflage efficiency in hot environments. This work will guide 2DMs selection and preparation toward desired infrared radiation properties to satisfy numerous applications.
研究领域:
材料科学
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纳米技术
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热力学
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表面化学
✓ 已验证
产品关联
DOI
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2025
·
IF 8.5
Rong Liu,Wenting Xu,Lina Zhou,Lutong Ye,Xingxing Luo,Songlin Fan
Selective removal of F − from industrial wastewater containing multiple anions is a major challenge. Here, we propose a biomimetic chitosan/FeOOH/AlOOH bead (CFeAlB) with a unique honeycomb porous structure and amino and hydroxyl multifunctional groups and AlOOH/FeOOH bimetallic active components for enhanced selective adsorption capacity and enrichment of F − . The adsorption of F − by CFeAlB (29.1 mg g −1 ) was increased by 96.62 % compared to chitosan beads (14.8 mg g −1 ). The adsorption of CFeAlB on F − was found to be mainly achieved through electrostatic adsorption, ligand complexation, and ion exchange interactions by XPS, FTIR and DFT analyses. Therefore, CFeAlB can reduce the F − concentration in wastewater containing multiple anions from 10.1 to 1.3 mg L −1 in 20 min. The adsorption energies between CFeAlB and a variety of anions were analysed using DFT, and it was found that the highest adsorption energy was found for CFeAlB with F − , and it was demonstrated for the first time by DFT that an Al − F bond is formed between AlOOH and F − . Furthermore, the chelating between chitosan and FeOOH and AlOOH conferred excellent structural stability to CFeAlB. These findings provide a new research perspective for the application of chitosan novel materials in fluorinated wastewater treatment.
研究领域:
环境科学
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材料科学
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化学工程
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废水处理技术
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF SOLID STATE CHEMISTRY
·
2024
·
IF 3.2
Shu Li,Zhanmin Cao,Zhongnan Guo,Wenxia Yuan,Fan Sun,Hongmei Wang
This article reports a new perovskite compound Ca 6 Sb 2 O 11 . The X-ray powder diffraction technique was used to analyze its crystal structure. The results show that Ca 6 Sb 2 O 11 has a tetragonal structure with the I 4/ m space group, and the lattice parameters are a = b = 5.658 (1) Å, c = 7.984 (1) Å, α = β = γ = 90°. It exhibits a typical A 4 B' 2 B″ 2 X 12- x anoxic multi-perovskite structure with rock-salt ordering of the B-site cations. The compound's chemical composition and valence states were characterized through scanning electron microscopy-energy dispersion spectrum (SEM-EDS) and X-ray photoelectron spectroscopy (XPS). The presence of oxygen vacancies was confirmed by electron paramagnetic resonance (EPR) spectroscopy. A chemical and structure transition temperature and the full melting temperature of Ca 6 Sb 2 O 11 were measured, with values of 1515 ± 3 K and 1720 ± 3 K, respectively. The density functional theory (DFT)-electron structure calculation results show that Ca 6 Sb 2 O 11 is an indirect wide-band gap (∼4.47 eV) semiconductor material , which agrees well with the experimental value (∼4.38 eV) obtained through diffuse reflection spectroscopy (DRS). Moreover, the top of the valence band and bottom of the conduction band are mainly contributed to by O-2p and Ca-3d states, respectively.
研究领域:
材料科学
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固体化学
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计算物理
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DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Si Duan,Yuan Gao,Guihong Lan,Haiyan Qiu,Bo Xu,Xiangming Liu,Ming Zhang,Yusong Chen
Functionalization of ligands is an effective strategy to enhance the adsorption performance of adsorbents. In this study, MIL-101(Fe)-R (R = -H, –OH, –NH 2 , and –NO 2 ) was selected as a platform for systematically studying the impact of functionalization on the adsorption behavior of chlortetracycline (CTC). A series of characterizations were conducted on the prepared MIL-101(Fe)-R to clarify the influence of organic linkers on the microscopic morphology, pore structure, and surface functionality of the adsorbents. Additionally, the effects of different functional groups on the adsorption behavior of MIL-101(Fe)-R were compared to screen for MOFs with high efficiency in removing CTC. Experimental results showed that the maximum adsorption capacities (q m ) of MIL-101(Fe), MIL-101(Fe)–NH 2 , MIL-101(Fe)–OH, and MIL-101(Fe)–NO 2 were 418.980 mg/g, 559.854 mg/g, 187.387 mg/g, and 154.131 mg/g, respectively. Among them, MIL-101(Fe)–NH 2 exhibited a higher mass transfer rate (reaching equilibrium in 15 min). Based on apparent adsorption behavior, adsorption kinetics, isotherm and thermodynamic studies, as well as FTIR and XPS characterizations before and after adsorption, the performance modulation mechanism of MIL-101(Fe)-R in CTC adsorption was discussed in detail. Combined with density functional theory (DFT) calculations, the host–guest interaction controlling the adsorption behavior was understood at the molecular level, demonstrating the optimal binding sites of the adsorbents. This study provides guidance for the design of efficient MOF adsorbents for antibiotic wastewater treatment.
研究领域:
环境科学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
INORGANICA CHIMICA ACTA
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2021
·
IF 2.545
Tian-Cheng Wu,Qiao-Long Hu,Ting-Hong Huang,Yi-Shun Cui,Dan Zheng,Changyan Ji,Cheng Luo
A series of copper(I) - diimine complexes, [Cu(bdpp)(bpy)]BF 4 ( 1 ), [Cu(bdpp) (pen)]BF 4 ( 2 ), [Cu(bdpp)(damp)]BF 4 ( 3 ), [Cu(bdpp)(pen)]BF 4 ( 4 ) (bdpp = 4,6-bis-(biphenyl phosphino) phenoxazine, bpy = 2,2′-bipyridine, phen = 1,10-Phenanthroline, dmp = 2,9-dimethyl-1,10-phenanthroline, bphen = 4,7-diphenyl-1,10-phenanthroline), have been synthesized and characterized by IR, 1 H NMR, 31 P NMR, XRD and X-ray crystal structure analysis. Structural analysis reveals that each Cu + in 1 – 4 is four-coordinated by two N atoms and two P atoms and adopts a distorted tetrahedral geometry. DFT calculations show that the HOMOs in 1 – 4 are mainly comprised of bdpp and copper d–orbitals, while the LUMOs are mainly dominated by diimine ligands. Calculation of atomic charges indicates that the charges of the central Cu atoms in 1 – 4 are less than + 1, and the diimine ligands may be the key to the metal charge transfer to the coordinated atom. In 1 – 4 , the maximum phosphorescent lifetimes and quantum yields are up to 349 μs and 22%, respectively. Moreover, complex 3 is used for fabricating the LED device, showing a decent performance with the maximum EQE of 11%.
研究领域:
化学
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材料科学
✓ 已验证
DOI
高影响因子
APPLIED CATALYSIS B-ENVIRONMENTAL
·
2016
·
IF 8.328
Zhifeng Jiang,Weiming Wan,Wei Wei,Kangmin Chen,Huaming Li,Po Keung Wong,Jimin Xie
Extending the ultraviolet response of anatase TiO 2 into visible light range and effectively decreasing the recombination rate of photo-generated carriers are vital to promote the practical applications in the fields of hydrogen generation and water pollutant treatment of TiO 2 -based photocatalysts. Here we present a mild way to build composite of partial reduced TiO 2 nanodots coated graphite-like carbon spheres (g-CS@TiO 2-X ) via a green solvothermal approach with relative low temperature. The chemical structure and electronic property of 3D g-CS@TiO 2-X composites have been investigated by DFT. Our DFT calculation results indicates that some mid-levels are formed between the CB and VB of TiO 2-X , which is beneficial to its visible absorption ability. The calculation results also show that bridge of Ti O C formed between g-CS and TiO 2-X may let the composite possesses superior charge separation property. The experimental results demonstrate that the obtained 3D g-CS@TiO 2-X can serve as an effective visible-light-driven photocatalyst for hydrogen production and organic pollutants degradation. The good visible light absorption introduced by Ti 3+ and 3D g-CS, the well-known electron transfer capability of g-CS, the matched electron structures of TiO 2-X and g-CS, and perfect interface between TiO 2-X and g-CS (Ti O C bridge), efficiently boost visible light photocatalytic performance via one-level electron transfer process.
研究领域:
材料科学
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环境科学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
FUEL
·
2022
·
IF 8.035
Qiangqiang Xue,Huilin Yi,Zhengwen Li,Zhao Jiang,Meng Chen,Yujun Wang,Binhang Yan,Guangsheng Luo
Surface modification of 600-µm-sized monodisperse gamma-alumina microspheres into magnesium–aluminum spinel, and co-impregnation-based loading of Rh–Ni (0.46 wt% Rh, 9.03 wt% Ni) were performed to synthesize catalysts for diesel-steam-reforming to hydrogen. The intimate interactions between Rh and Ni, the formation of the Rh–Ni alloy, and the Rh-doping-induced decrease in the particle size of Ni were determined. The DFT calculations results revealed that Rh-doped Ni(1 1 1) established remarkably weak bonds with oxygen-containing intermediates, and the reaction barrier of the rate-limiting step (CH 2 * + O* → CH 2 O*) on Rh–Ni(1 1 1) (0.76 eV) was lower than those of Ni(1 1 1) (1.14 eV) and Rh(1 1 1) (1.56 eV). The bimetallic catalyst shows the enhanced activity and resistance of sintering and carbon deposition compared with those of Ni-based (9.33 wt% Ni) and Rh-based (0.47 wt% Rh) catalysts. The catalytic performance of Rh–Ni-based catalyst was superior to that of physically mixed Ni-based and Rh-based catalysts at similar active metal loadings, which further confirmed the synergistic effect of Rh–Ni.
研究领域:
催化化学
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能源材料科学
✓ 已验证
产品关联
DOI
高影响因子
ENERGY
·
2024
·
IF 9
Wei Yu,Chao Liu,Xijie Ban,Liyong Xin,Shukun Wang
When siloxanes are used as the working fluids of organic Rankine cycle systems, there is a possibility of air infiltration due to the large vacuum present in the condenser. To address this issue, experimental and simulation studies were conducted on the thermal stability and pyrolysis product characteristics of octamethyltrisiloxane (MDM) in the presence of air. The results indicated that air significantly promotes the decomposition of MDM at the temperatures above 250 °C. Air was helpful in increasing the formation of CH 2 O, CO, and CO 2 , and also enhanced polymerization of decomposition product of siloxane, leading to higher yields of MD 2 M, MD 3 M, MD 4 M, D 3 , D 4 , and D 5 . By combining reactive force field molecular dynamics (ReaxFF-MD) simulations with density functional theory (DFT) calculations, the microscopic mechanisms of MDM's oxidative decomposition by O 2 in air and H 2 O under humid conditions were elucidated. O 2 can easily combine with unsaturated Si atoms to form Si-O bonds, combine with CH 3 radicals to form C-O bonds, and undergoes hydrogen extraction reactions to initiate decomposition. H 2 O mainly undergoes initial decomposition through CH 3 radical hydrogenation and binding with unsaturated Si atoms. The generated O 2 H, O, and OH radicals tend to bind with Si atoms in molecules and radicals, facilitating polymerization reactions.
研究领域:
化学工程
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材料科学
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计算化学
✓ 已验证
产品关联
DOI
高影响因子
MOLECULES
·
2024
·Vol. 29
·期 19
·4535
·
IF 4.2
Yingtan Yu,Mengdi Liu,Shimeng Wang,Chaoxing Zhang,Xue Zhang,Li Liu,Shuang Xue
Polychlorinated naphthalenes (PCNs) are a new type of persistent organic pollutant (POP) characterized by persistence, bioaccumulation, dioxin-like toxicity, and long-range atmospheric transport. Focusing on one type of PCN, monochlorinated naphthalenes (CN-1, CN-2), this study aimed to examine their photodegradation in the environment. In this work, CN-1 and CN-2 were employed as the model pollutants to investigate their photodegradation process under UV-C irradiation. Factors like the pH, initial concentrations of CN-1, and inorganic anions were investigated. Next, the roles of hydroxyl radicals ( • OH), superoxide anion radicals (O 2 •− ), and singlet oxygen ( 1 O 2 ) in the photodegradation process were discussed and proposed via theory computation. The results show that the photodegradation of CN-1 and CN-2 follows pseudo-first-order kinetics. Acidic conditions promote the photodegradation of CN-1, while the effects of pH on the photodegradation of CN-2 are not remarkable. Cl − , NO 3 − , and SO 3 2− accelerate the photodegradation of CN-1, whereas the effect of SO 4 2− and CO 3 2− is not significant. Additionally, the contributions of • OH and O 2 •− to the photodegradation of CN-1 are 20.47% and 38.80%, while, for CN-2, the contribution is 16.40% and 16.80%, respectively. Moreover, the contribution of 1 O 2 is 15.7%. Based on DFT calculations, C4 and C6 of the CN-1 benzene ring are prioritized attack sites for • OH, while C2 and C9 of CN-2 are prioritized attack sites.
研究领域:
环境科学
·
化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
DIAMOND AND RELATED MATERIALS
·
2025
·
IF 5.1
Jun Liu,Jiayin Li,Yao Chen,Xin Tan,Chun Yang
The abnormal contain of uric acid (UA) and tryptophan (Trp) in body could cause the liver and kidney function decline. The simultaneous detection of UA and Trp for early prevention of these liver and kidney diseases is significant. This study had developed the α-Fe 2 O 3 /reduced graphene oxide (rGO) for modification of the glassy carbon electrode (GCE) in (UA) and (Trp) detection. α-Fe 2 O 3 /rGO composite was synthesized through hydrothermal-calcination method. The optimal electrochemical conditions, including the pH values, scan rate, and accumulative parameters, were discussed for demonstrating the feasibility. Moreover, this α-Fe 2 O 3 /rGO/GCE presented wide linear relationships (0.01–900 μM) and low detection limits (UA (3.56 nM) and Trp (16.4 nM)). The DFT theoretical calculation revealed that the enhanced performance is mainly due to the high electrocatalytic property of α-Fe 2 O 3 nanotube, high conductivity of rGO, and interaction effect between target biomolecule and modified electrode surface. Finally, the approving results were also acquired in detection of practical UA and Trp samples by α-Fe 2 O 3 /rGO modified GCE. The results indicate that α-Fe 2 O 3 /rGO could provide a new and highly advantageous approach for detection of UA and Trp.
研究领域:
生物医学工程
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
CARBOHYDRATE POLYMERS
·
2024
·
IF 10.7
Yi Qin,Bo Chai,Ya Sun,Xiaohu Zhang,Guozhi Fan,Guangsen Song
A novel cellulose composite (denoted as PEI@MMA-1) with porous interconnected structure was prepared by adsorbing methyl cellulose (MC) onto microcrystalline cellulose (MCC) and cross-linking polyethyleneimine (PEI) with MCC by the action of epichlorohydrin, which had the excellent adsorption property, wettability and elasticity. The performances of PEI@MMA-1 composite for removing tetracycline (TC), Cu 2+ and coexistent pollutant (TC and Cu 2+ mixture) were systematically explored. For single TC or Cu 2+ contaminant, the maximum adsorption capacities were 75.53 and 562.23 mg/g at 30 °C, respectively, while in the dual contaminant system, they would form complexes and Cu 2+ could play a “bridge” role to remarkably promote the adsorption of TC with the maximum adsorption capacities of 281.66 and 253.58 mg/g for TC and Cu 2+ . In addition, the adsorption kinetics, isotherms and adsorption mechanisms of single-pollutant and dual-pollutant systems have been thoroughly investigated. Theoretical calculations indicated that the amide group of TC molecule with the assistance of Cu 2+ interacted with the hydroxyl group of PEI@MMA-1 composite to enhance the TC adsorption capacity. Cycle regeneration and fixed bed column experiments revealed that the PEI@MMA-1 possessed the excellent stability and utility. Current PEI@MMA-1 cellulose composite exhibited a promising application for remediation of heavy metals and antibiotics coexistence wastewater.
研究领域:
环境科学
·
材料科学
✓ 已验证
DOI
PubMed
高影响因子
APPLIED SURFACE SCIENCE
·
2022
·
IF 7.392
Kean Chen,Binxian Chu,Qiuju Qin,Xuemei Ou,Runqi Zhao,Xiaoling Wei,Huan Wu,Bin Li,Lihui Dong
As an ideal substitute for the precious metals in the selective catalytic reduction of NO by CO, transition metal oxides perform very well. Thus, a series of CuO - Co 3 O 4 symbiotic oxide porous nanosheet catalysts are prepared with a CTAB-assisted hydrothermal method. Cu5 with the ratio of Cu and Co is 5 : 10, has the best activity on the premise of maintaining the nanosheet structure. Reduction pretreatment of Cu5 with H 2 is carried out, and the surface will be rapidly oxidized in air. In this period, Cu, CuO and Co 3 O 4 were produced and coexisted on surface. Cu5-re-163 exhibits greatly higher N 2 selectivity but a little inferior NO conversion. Further DFT calculation and characterizations proved that [N] free radicals exist during the reaction. The reaction on Cu5 and Cu-re-163 follow L-H and E-R mechanism respectively. [N] radicals on the latter are much easier to desorb, so that they are easy to combine with each other to form N 2 rather than with NO to generate N 2 O, as the reason why Cu5-re-163 has better selectivity.
研究领域:
催化化学
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材料科学
·
理论计算化学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）