JOURNAL OF MOLECULAR STRUCTURE
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2022
·
IF 3.841
Shenhao Wang,Qing Huang
Ni(II) meso-tetraphenylporphyrin (NiTPP) is a model molecule whose substituent causes out-of-plane (oop) deformations of the porphyrin macrocycle. Although the conformers of NiTPP in the solution had been tentatively explored, the determination of its specific conformers was controversial. In this work, based on the conformational search through molecular dynamics (MD), three energy lowest-lying conformers of NiTPP were sorted out, namely, the S 4 (staggered) conformer, the C 2 (eclipsed) conformer, and the C 1 (eclipsed-staggered) conformer. According to the high-precision free energy calculation based on density functional theory (DFT), the Raman and 1 H-NMR spectra of the three conformers were calculated. The actual spectra of NiTPP in solution resulted from the sum spectra of the mixture conformers, so with the consideration of the corresponding conformation weights, the experimental spectra could be stimulated. Our results showed that only at the low-frequency ∼215 cm −1 , did the Raman spectrum in solution differ significantly from that in solid powder. On the other hand, the 1 H-NMR spectra of the NiTPP conformers were remarkably different, and none of the single conformer's 1 H-NMR range could match the experimental 1 H-NMR spectrum. However, with the consideration of the existence of three dominant conformations, the observed 1 H-NMR spectrum could be well simulated, confirming the rational mixture of the three dominant conformers existing in the aqueous solution. Therefore, this work has not only resolved the different conformers of NiTPP in solution, but also provided an effective approach to combining DFT, Raman, and 1 H-NMR analytical tools for identifying different oop conformations of metalloporphyrins in solution.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2021
·
IF 4.539
Xiu-Ling Li,Wei Zhang,Yong-Qing Huang,Qiang Wang,Ji-Min Yang
Toxic azo dyes pose a significant threat to all living organisms when they are directly discharged into aqueous environments. Therefore, new adsorbents with excellent adsorptive efficiencies are urgently required for the removal of azo dyes. Herein, the adsorption space, surface charge, morphological and structural defects, and mesostructure of MIL-101(Cr) were adjusted by Ni(II) doping to understand the effects of these factors on the adsorptive removal of anionic azo dyes such as Congo red (CR), methyl orange (MO), and acid chrome blue K (AC) from aqueous solution. The adsorption uptakes of Ni(II)-doped MIL-101(Cr) toward CR (1607.4 mg g −1 ) and MO (651.2 mg g −1 ) exceeded those of undoped MIL-101(Cr) by 31.4% and 23.4%, respectively, whereas Ni(II) doping decreased the adsorption uptake toward AC (161.0 mg g −1 ) by 50.2%. Ni(II) doping produced morphological and structural defects, resulting in a new mesoporous structure, which played a more prominent role than electrostatic interactions and adsorption space in increasing the adsorption uptake toward linear anionic azo dyes, such as CR and MO. Despite these effects, for nonlinear azo dyes such as AC the adsorption uptake was decreased by steric hindrance between the Ni(II)-doped MIL-101(Cr) adsorbent and the dye. Thus, the adsorption performance of Ni(II)-doped MIL-101(Cr) was found to be controlled by the synergetic interplay among electrostatic interactions, π–π interactions, steric hindrance, and the morphological and structural defects, pore volume , and mesoporous structure of the adsorbent.
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SEPARATION AND PURIFICATION TECHNOLOGY
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2022
·
IF 9.136
Yang Zong,Wenjie Ji,Yu Xie,Deli Wu
The mineralization of organic pollutant by O 3 is prone to be restricted by the accumulative production of oxalate (OA) that is recalcitrant to the attack of hydroxyl radical ( OH). Herein, it was interestingly found that the presence of 0.5 mM Ni(II) enhanced the mineralization efficiency of EDTA by O 3 under alkaline conditions by 22.8%, with the promoting effect of Ni(II) augmented as the increasing loading of Ni(II). Based on the results from scavenging experiment, chemical probe detection and XPS characterization, it was verified that except for the commonly recognized reactive oxidants (i.e., OH and O 3 ) in EDTA mineralization, the overlooked Ni(III) species (i.e., NiOOH) also played an indispensable role in enhancing the mineralization of EDTA. The Ni(III) species was formed via the oxidation of decomplexed Ni(II) by OH and in turn collaborated with OH to decompose EDTA. More importantly, the generated Ni(III) species exerted higher affinity towards OH and O 3 -resistent oxalate, hence elevating EDTA mineralization. This study elucidated the significant role of Ni(III) species in promoting the mineralization efficiency of EDTA, and also proposed a new insight into elevating the treatment performance of ozonation via the collaborative oxidation mechanism-co-mediated by OH and Ni(III) species.
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SEPARATION SCIENCE AND TECHNOLOGY
·
2023
·
IF 2.8
Mingjian Wang,Meiqing Zeng,Pingsan Wang,Yaochi Liu
The efficiency of Ni(II) removal from electroplating wastewater is highly correlated with different adsorption materials. A Ca-Si activated mineral adsorbent (CSAM) and two ion-exchange resins (732 and D152) were compared. The adsorption of Ni (II) by three materials is spontaneous and endothermic, and their adsorption capacities are similar (48.66–65.36 mg/g at 318K), but the dosage of CSAM is less (1.0 g/L for 50 mg/L Ni(II)), its adsorption is faster (<5 min) and pH range is wider (2–7). 10% NaCl, 1 mol/L HCl and 10% NaCl +1 mol/L HCl were used as desorbent agents, and CSAM exhibited an extremely low desorption rate (1.49–3.41%). The smaller separation factor (close to 0) and XPS analysis showed that the Ni(II) adsorption on CSAM was an irreversible chemical process, which was different from the three-stage adsorption of resins. The treatment of two kinds of electroplating wastewater with high and low concentration showed that CSAM not only had a higher Ni(II) removal rates (>98.4%), but also could efficiently remove Cu(II) (>98%), total-chromium (>79%) and COD (>66%). The treatment of Ni(II) containing electroplating wastewater with ion-exchange resins is greatly affected by the complexing agent. CSAM is more suitable for the treatment of electroplating wastewater containing various metals and organic matters.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2018
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IF 2.829
Jiamin Yu,Jian Zhang,Shiying Song,Hai Liu,Zizhang Guo,Chenglu Zhang
Activated carbon (AC) derived from Phragmites Australis (PA) with phosphoric acid activation as a low-cost adsorbent is extensively used in water treatment. In this study, a novel manganese formate hydrate (MFH) in-situ modified activated carbon (AC-MFH) has been proposed and investigated. The physical and chemical characteristics of adsorbents were characterized by N 2 adsorption/desorption, Fourier transform infrared (FTIR), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The results showed that AC-MFH had more microporous structures and surface oxygen-containing functional groups than AC. The Ni(II) adsorption behaviors of adsorbents were investigated by batch experiments, the results suggested that AC-MFH showed 20% higher Ni(II) adsorption capacity than that of AC and the associated adsorption isotherms and kinetics well fitted to the Langmuir model and pseudo-second-order model, respectively. The Ni(II) adsorption mechanisms of AC-MFH were investigated by FTIR and XPS analysis. These results indicated that the adsorption of Ni(II) mainly depended on the surface chemistry between the Ni(II) and surface oxygen-containing functional groups.
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Inorganic and Nano-Metal Chemistry
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2017
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IF 0
Ziao Zong,Xiangmin Meng,Xin Li,Caifeng Bi,Yuhua Fan
A novel Ni(II) coordination polymer, {[Ni(C9H9N2O3)2(H2O)2]·H2O}n(1)(C9H11N2O3, p-Aminohippuric acid, PAH), has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectra, and thermal analysis. Single-crystal X-ray analysis reveals that each Ni(II) ion is six-coordinated by two coordinated water molecules, two carboxylate oxygen atoms, and two nitrogen atoms from PAH forming a octahedral geometry. The complex features a 2-nodal 2,4-connected network with unprecedented Schläfli symbol of (42)(4)2. In addition, the photocatalytic studies indicate that this complex is a good candidate for the photocatalytic degradation of rhodamine B.
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Analytical Methods
·
2014
·Vol. 6
·期 18
·7496-7501
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IF 1.938
Xiaoqian Ouyang,Yaping Ding,Xi Ba,Shuqing Gu
A poly-Ni(II)–curcumin (curcumin: 1,7-bis[4-hydroxy-3-methoxyphenyl]-1,6-heptadiene-3,5-dione) composite film modified electrode was prepared for amperometric determination of β-nicotinamide adenine dinucleotide (NADH). Scanning electron microscopy and Energy Dispersive X-ray spectroscopy were used to examine the morphology and interface property of the Ni(II)–curcumin film. Under optimum conditions, the amperometric detection of NADH provided a wide linear detection range (0.3–300 μM), high sensitivity (230.02 μA mM−1 cm−2) and low limit of detection (LOD = 0.18 μM, S/N = 3). Moreover, the modified electrode showed good stability and reproducibility, indicating that it can improve the analysis signal of NADH in a very convenient way.
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CHEMICAL ENGINEERING JOURNAL
·
2024
·
IF 13.3
Zishen Lin,Chunli Zheng,Zhenxing Wang,Yuanzhe Peng,Guoqing Geng,Aibin Zhu,Chi He
As one category of promising and efficacious purification material toward environmentally harmful heavy metals, sulfidated amorphous zero-valent Iron (S@AZVI) exhibits unparalleled removal performance. Due to the disruptive crystal growth however, the irreversible loss of Fe 0 component during conventional synthesis route poses a substantial hindrance to its industrial application. To address this, we propose a post-sulfidation strategy to hinder the transformation of Fe 0 by altering the shell composition of AZVI from Fe 2 O 3 to FeS, which maintains a remarkable Fe 0 content up to 75.7 % over finally obtained S@AZVI, far higher than the material obtained through the one-step sulfidation . Attributing to the synergy of FeS shell and substantial Fe 0 , S@AZVI demonstrates impressive performance as the lowest free corrosion potential (−1.050 V) and work function (4.058 eV), and subsequently exhibits a notable enhancement in the removal efficiency of Cr(VI) and Ni(II), surpassing AZVI by 1.8 and 2.0 times, respectively. Results reveal that the adsorption, reduction, and coprecipitation constitute the mechanisms governing the removal of Cr(VI) and Ni(II). In practical electroplating wastewater experiments, S@AZVI effectively removes Cr(VI) and Ni(II) within a 60-min timeframe, meeting established emission standards. These findings provide valuable insights for future AZVI material synthesis for heavy metal elimination.
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Journal of Physical Chemistry C
·
2022
·
IF 4.177
Tongxin Xiao,Ying Chen,Yuning Liang
The photocatalytic conversion of CO2 into hydrocarbon fuels by utilizing abundant solar energy is a promising and eco-friendly approach to address the energy crisis and global warming. In this work, the sensitizer Ni(II) tetra(4-carboxylphenyl)porphyrin (NiTCPP) was successfully combined with TiO2 nanotube arrays (TiO2NTs) by three methods, and their performances in the photocatalytic reduction of CO2 under simulated solar irradiation were studied. The results showed that NiTCPP/TiO2NTs exhibit a greatly ameliorated photocatalytic activity, and the photocatalytic reduction activities of NiTCPP/TiO2NTs prepared by different methods were different. The catalyst prepared by the impregnation method displayed the highest photoreduction efficiency. The reduction rate of CO2 into CH4 was up to 33.89 μmol/cm2/h with a quantum efficiency of 0.65% (at 420 nm), about 5 times that of the bare TiO2NTs. The introduction of NiTCPP not only efficiently expands the light absorption range but also enhances the charge separation efficiency. Furthermore, a possible mechanism of its CO2 photoreduction performances was systematically presented.
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ACS Applied Materials & Interfaces
·
2026
·
IF 7.8
Jiling Zhao,Zhaonan Yan,Qing Zhao,Weiran Diao,Ruichao Zhang,Jingyi Feng,Pingxia Zhang,Juan Wen,Yong Qin
The pursuit of high-purity cobalt is driven by its irreplaceable role in advanced electronic devices, particularly as a promising interconnect material for next-generation integrated circuits. However, the coexistence of nickel, which shares highly similar physicochemical properties with cobalt, presents a critical bottleneck in achieving electronic-grade purity cobalt. Developing efficient and selective separation materials is therefore paramount. In this study, we designed and synthesized an environmentally friendly adsorbent-chitosan beads functionalized with bis(2-pyridylmethyl)amine (CBs-PY). The CBs-PY adsorbent exhibits exceptional selectivity for Ni(II) over Co(II) under strongly acidic conditions (pH 2), achieving a remarkable separation factor of 100.31, significantly outperforming conventional pyridine-based resins. X-ray absorption spectroscopy (XANES/EXAFS) revealed the formation of stable Ni–N2 coordination structure on CBs-PY, with adsorbed Ni(II) ions showing low surface oligomerization. Furthermore, the adsorbent demonstrats excellent acid stability, reusability, and consistent performance in high-salinity environments. This work provides a sustainable and efficient strategy for the separation of Ni(II) and Co(II) in acidic media, offering significant potential for applications.
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PubMed
高影响因子
LANGMUIR
·
2026
·
IF 4.4
Jing Zhang,Shiyao Hou,Xindi He,Haiming Li,Xing Wang,Ziqing Gao,Yanzhu Guo
Green fluorescent protein (GFP) is widely utilized as a fluorescent probe in biomedical research, yet its high-purity separation remains challenging. Traditional purification methods often involve complex procedures, high costs, and environmental concerns. In this study, a dual-functional bacterial cellulose-based hydrogel (BPP) was successfully fabricated via graft copolymerization of acrylic acid (AA) and acrylamide (AM) onto the BC framework. The resulting hydrogel exhibited a highly hydrated three-dimensional network with outstanding mechanical properties and swelling rate (compressive strength: 1.54 MPa; 300 compression cycles at 80% strain: 90% stress retention). The maximum adsorption capacity of BPP for Ni(II) was 315.9 mg/g (T = 55 °C) and effectively suppressed metal ion leaching while generating abundant coordination-active sites for selective GFP capture (228.9 mg/g). Notably, the captured GFP retained high fluorescence activity and could be efficiently eluted using imidazole buffer, with a recovery rate of 61.1%. Spectroscopic analyses (FT-IR and XPS) revealed a sequential adsorption mechanism involving strong chelation of Ni(II) by polymeric carboxyl and amino groups, followed by Ni(II)-mediated specific coordination with His-tagged GFP. This work demonstrates a sustainable polymer-based strategy that integrates heavy metal ion immobilization with high-value protein purification, highlighting the potential of multifunctional cellulose hydrogels for advanced bioseparation and the design of resource-oriented materials.
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PubMed
高影响因子
WATER AIR AND SOIL POLLUTION
·
2026
·Vol. 237
·期 8
·480
·
IF 3
Tao Nuoxi,Yu Hulei,Pan Zhidong,Wang Yanmin,Lu Youjun
A ternary nanocomposite integrating disodium ethylenediaminetetraacetate (EDTA), cetyltrimethylammonium bromide (CTAB) and illite/smectite (I/S) clay nanoflakes (denoted as C-I/S-E) was prepared by a mechanochemical route in a high energy–density stirred bead mill. The characterizations confirm the exfoliation of clay into nanoflakes and effective EDTA functionalization. The adsorption behavior of Ni (II) ions in aqueous solution was evaluated with respect to the effects of adsorbent dosage, contact time, and initial Ni (II) concentration. Meanwhile, the adsorption mechanism in an atomic scale was analyzed via the first-principles density functional theory (DFT) calculations. The integrated experimental and simulation findings indicate that the enhanced adsorption performance of the EDTA-modified I/S clay nanoflakes is attributed to a synergistic interplay of physical adsorption by the clay substrate and chemical chelation by the EDTA functional groups. The nanocomposite C-I/S-E shows a promising potential as an efficient adsorbent for removal of heavy metal ions from wastewater.
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