The Experts below are selected from a list of 87 Experts worldwide ranked by ideXlab platform
Lin Ding - One of the best experts on this subject based on the ideXlab platform.
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optimizatIon of adsorptIon configuratIon by dft calculatIon for design of adsorbent a case study of Palladium Ion imprinted polymers
Journal of Hazardous Materials, 2019Co-Authors: Weiqiang Lai, Penghui Shao, Lin Ding, Spyros G Pavlostathis, Kai Zhang, Liming Yang, Hui Shi, Liezhao ZouAbstract:Abstract Trial-and-error method is widely used to seek an efficient adsorbent, although it is time- and money-consuming. RatIonally design of functIonal materials via theoretical calculatIon is an emerging and appealing strategy in material science. However, exploiting of theoretical calculatIon for assistance of adsorbent design is rarely to be attempted despite it is usually utilized to explore the adsorptIon mechanism. In this work, density functIonal theory (DFT) calculatIon is exploited to design an adsorbent with high adsorptIon capacity and selectivity. The well-known Palladium Ion-imprinted polymer (IIP) was used as a model adsorbent. Then, three types of given adsorptIon configuratIons (a-Pd-IIP, b-Pd-IIP and c-Pd-IIP) were optimized. Further, their adsorptIon energies were calculated by DFT, which were –13.978 eV for b-Pd-IIP, –8.764 eV for a-Pd-IIP and –3.587 eV for c-Pd-IIP, respectively. The correlatIon coefficient (R2) between the theoretical adsorptIon energy and the experimental adsorptIon capacity reached to as high as 0.985. In additIon, the dynamics and selectivity experimental results further consolidated the tendency of the calculatIon result. All these results demonstrate that the adsorptIon energy derived from DFT calculatIons is an important factor in guiding the design of IIPs.
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Palladium Ion imprinted polymers with phema polymer brushes role of grafting polymerizatIon degree in anti interference
Chemical Engineering Journal, 2019Co-Authors: Haiyan Yu, Penghui Shao, Lili Fang, Lin Ding, Spyros G PavlostathisAbstract:Abstract Ion-imprinted polymers (IIPs) exhibit great potential as the adsorbent for adsorptIon of Palladium from the industrial wastewater. However, co-existence of complicated water matrixes can readily block the imprinting cavities and disturb the adsorptIon of target Ions. Therefore, it is meaningful to endow the IIPs with an excellent anti-interference ability toward practical applicatIons. In this work, the polymer 2-hydroxyethyl methacylate (PHEMA) polymer brushes with different polymerizatIon degree were successfully grafted on the IIPs. The polymerizatIon degrees of PHEMA brushes are 43, 49, 73, 122, and 294 for the IIP-1, IIP-2, IIP-3, IIP-4, and IIP-5, respectively. Batch experiments reveal that polymerizatIon degree has an inconspicuous effect on the adsorptIon capacity of IIPs. And their adsorptIon capacities are in the range from 42 to 46 mg/g, which is much higher than most adsorbents documented in literature. The kinetic constant has increased from 0.021 to 0.042 g/(mg·min) with the increase of polymerizatIon degree from 43 to 294, respectively. This result implies that the high-polymerizatIon PHEMA brush can accelerate the adsorptIon of Pd. More importantly, the anti-interference ability of IIP-3 significantly outperforms the ungrafted IIPs; and corresponding anti-interference mechanism has been proposed. This work provides a fundamental insight into the inter-relatIon between polymerizatIon degree of polymer brushes and its anti-interference ability, which may facilitate the IIPs-based technology for the adsorptIon and recovery of valuable metals from complex wastewater.
Spyros G Pavlostathis - One of the best experts on this subject based on the ideXlab platform.
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optimizatIon of adsorptIon configuratIon by dft calculatIon for design of adsorbent a case study of Palladium Ion imprinted polymers
Journal of Hazardous Materials, 2019Co-Authors: Weiqiang Lai, Penghui Shao, Lin Ding, Spyros G Pavlostathis, Kai Zhang, Liming Yang, Hui Shi, Liezhao ZouAbstract:Abstract Trial-and-error method is widely used to seek an efficient adsorbent, although it is time- and money-consuming. RatIonally design of functIonal materials via theoretical calculatIon is an emerging and appealing strategy in material science. However, exploiting of theoretical calculatIon for assistance of adsorbent design is rarely to be attempted despite it is usually utilized to explore the adsorptIon mechanism. In this work, density functIonal theory (DFT) calculatIon is exploited to design an adsorbent with high adsorptIon capacity and selectivity. The well-known Palladium Ion-imprinted polymer (IIP) was used as a model adsorbent. Then, three types of given adsorptIon configuratIons (a-Pd-IIP, b-Pd-IIP and c-Pd-IIP) were optimized. Further, their adsorptIon energies were calculated by DFT, which were –13.978 eV for b-Pd-IIP, –8.764 eV for a-Pd-IIP and –3.587 eV for c-Pd-IIP, respectively. The correlatIon coefficient (R2) between the theoretical adsorptIon energy and the experimental adsorptIon capacity reached to as high as 0.985. In additIon, the dynamics and selectivity experimental results further consolidated the tendency of the calculatIon result. All these results demonstrate that the adsorptIon energy derived from DFT calculatIons is an important factor in guiding the design of IIPs.
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Palladium Ion imprinted polymers with phema polymer brushes role of grafting polymerizatIon degree in anti interference
Chemical Engineering Journal, 2019Co-Authors: Haiyan Yu, Penghui Shao, Lili Fang, Lin Ding, Spyros G PavlostathisAbstract:Abstract Ion-imprinted polymers (IIPs) exhibit great potential as the adsorbent for adsorptIon of Palladium from the industrial wastewater. However, co-existence of complicated water matrixes can readily block the imprinting cavities and disturb the adsorptIon of target Ions. Therefore, it is meaningful to endow the IIPs with an excellent anti-interference ability toward practical applicatIons. In this work, the polymer 2-hydroxyethyl methacylate (PHEMA) polymer brushes with different polymerizatIon degree were successfully grafted on the IIPs. The polymerizatIon degrees of PHEMA brushes are 43, 49, 73, 122, and 294 for the IIP-1, IIP-2, IIP-3, IIP-4, and IIP-5, respectively. Batch experiments reveal that polymerizatIon degree has an inconspicuous effect on the adsorptIon capacity of IIPs. And their adsorptIon capacities are in the range from 42 to 46 mg/g, which is much higher than most adsorbents documented in literature. The kinetic constant has increased from 0.021 to 0.042 g/(mg·min) with the increase of polymerizatIon degree from 43 to 294, respectively. This result implies that the high-polymerizatIon PHEMA brush can accelerate the adsorptIon of Pd. More importantly, the anti-interference ability of IIP-3 significantly outperforms the ungrafted IIPs; and corresponding anti-interference mechanism has been proposed. This work provides a fundamental insight into the inter-relatIon between polymerizatIon degree of polymer brushes and its anti-interference ability, which may facilitate the IIPs-based technology for the adsorptIon and recovery of valuable metals from complex wastewater.
Bin Shen - One of the best experts on this subject based on the ideXlab platform.
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synthesis of Palladium coated magnetic nanoparticle and its applicatIon in heck reactIon
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2006Co-Authors: Zhifei Wang, Pengfen Xiao, Bin ShenAbstract:Abstract In this paper, we synthesized the new Palladium catalyst based on magnetic nanoparticles by the “bottom-up” approach, and then its catalytic behavior in the cross coupling of acrylic acid with iodobenzene was investigated. When compared with the traditIonal Palladium catalysts supported on carbon or the others, such catalyst has a good performance in the first run (i.e. TOF of 3749 h−1 for NaOAc base). However, the activity in re-use is poor and especially influenced by the base in the reactIon. The results of Palladium leaching analysis and TEM image indicate that one of the causes for the above activity drop is the leaching of Pd nanoparticle (or Palladium Ion) from the surface of magnetic nanoparticle into the solutIon. Finally, the reactIon of styrene with iodobenzene (or bromobenzene) was also employed to investigate its catalytic behavior.
Penghui Shao - One of the best experts on this subject based on the ideXlab platform.
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optimizatIon of adsorptIon configuratIon by dft calculatIon for design of adsorbent a case study of Palladium Ion imprinted polymers
Journal of Hazardous Materials, 2019Co-Authors: Weiqiang Lai, Penghui Shao, Lin Ding, Spyros G Pavlostathis, Kai Zhang, Liming Yang, Hui Shi, Liezhao ZouAbstract:Abstract Trial-and-error method is widely used to seek an efficient adsorbent, although it is time- and money-consuming. RatIonally design of functIonal materials via theoretical calculatIon is an emerging and appealing strategy in material science. However, exploiting of theoretical calculatIon for assistance of adsorbent design is rarely to be attempted despite it is usually utilized to explore the adsorptIon mechanism. In this work, density functIonal theory (DFT) calculatIon is exploited to design an adsorbent with high adsorptIon capacity and selectivity. The well-known Palladium Ion-imprinted polymer (IIP) was used as a model adsorbent. Then, three types of given adsorptIon configuratIons (a-Pd-IIP, b-Pd-IIP and c-Pd-IIP) were optimized. Further, their adsorptIon energies were calculated by DFT, which were –13.978 eV for b-Pd-IIP, –8.764 eV for a-Pd-IIP and –3.587 eV for c-Pd-IIP, respectively. The correlatIon coefficient (R2) between the theoretical adsorptIon energy and the experimental adsorptIon capacity reached to as high as 0.985. In additIon, the dynamics and selectivity experimental results further consolidated the tendency of the calculatIon result. All these results demonstrate that the adsorptIon energy derived from DFT calculatIons is an important factor in guiding the design of IIPs.
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Palladium Ion imprinted polymers with phema polymer brushes role of grafting polymerizatIon degree in anti interference
Chemical Engineering Journal, 2019Co-Authors: Haiyan Yu, Penghui Shao, Lili Fang, Lin Ding, Spyros G PavlostathisAbstract:Abstract Ion-imprinted polymers (IIPs) exhibit great potential as the adsorbent for adsorptIon of Palladium from the industrial wastewater. However, co-existence of complicated water matrixes can readily block the imprinting cavities and disturb the adsorptIon of target Ions. Therefore, it is meaningful to endow the IIPs with an excellent anti-interference ability toward practical applicatIons. In this work, the polymer 2-hydroxyethyl methacylate (PHEMA) polymer brushes with different polymerizatIon degree were successfully grafted on the IIPs. The polymerizatIon degrees of PHEMA brushes are 43, 49, 73, 122, and 294 for the IIP-1, IIP-2, IIP-3, IIP-4, and IIP-5, respectively. Batch experiments reveal that polymerizatIon degree has an inconspicuous effect on the adsorptIon capacity of IIPs. And their adsorptIon capacities are in the range from 42 to 46 mg/g, which is much higher than most adsorbents documented in literature. The kinetic constant has increased from 0.021 to 0.042 g/(mg·min) with the increase of polymerizatIon degree from 43 to 294, respectively. This result implies that the high-polymerizatIon PHEMA brush can accelerate the adsorptIon of Pd. More importantly, the anti-interference ability of IIP-3 significantly outperforms the ungrafted IIPs; and corresponding anti-interference mechanism has been proposed. This work provides a fundamental insight into the inter-relatIon between polymerizatIon degree of polymer brushes and its anti-interference ability, which may facilitate the IIPs-based technology for the adsorptIon and recovery of valuable metals from complex wastewater.
Prasada T Rao - One of the best experts on this subject based on the ideXlab platform.
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synthesis of imprinted polymer material with Palladium Ion nanopores and its analytical applicatIon
Analytica Chimica Acta, 2003Co-Authors: Sobhi Daniel, Mary J Gladis, Prasada T RaoAbstract:Abstract Ion imprinted polymer (IIP) materials with nanopores were prepared by formatIon of ternary complex of Palladium imprint Ion with dimethylglyoxime (DMG) and 4-vinylpyridine (VP, functIonal monomer) and thermally copolymerizing with styrene (crosslinking monomer) and divinylbenzene (cross linker) and 2,2′-azobisisobutyronitrile as initiator. The synthesis was carried out with cyclohexanol as porogen and subsequently leached with 50% (v/v) HCl to obtain leached IIP particles. These leached IIP particles can now pick up Palladium Ions from dilute aqueous solutIons. The optimal acidity for quantitative enrichment was 0.2–0.4N HCl and eluted completely by stirring for 15 min with 2×10 ml of 50% (v/v) HCl. The Palladium Ion imprinting polymer gave 100 times higher distributIon ratio than Ion recognitIon (blank) polymer (IRP). Further, percent extractIon, distributIon ratio and selectivity coefficients of Palladium and other selected inorganic Ions using IRP and IIP particles were determined and compared. Five replicate determinatIons of 50 μg of Palladium in 1 l of solutIon gave a mean absorbance of 0.200 with a relative standard deviatIon of 2.12%. The detectIon limit corresponding to three times the standard deviatIon of the blank was 2.5 μg of Palladium/l.