Pub Date : 2025-01-20DOI: 10.1016/j.jssc.2025.125213
Mudassir Hussain Tahir , Mahmoud A.A. Ibrahim , Shaban R.M. Sayed , Denis Magero , Anthony Pembere
This work is based on a rapid framework that has ability to design novel polymers for organic solar cells. Dielectric constant is predicted using machine learning (ML) models. In organic solar cells, the dielectric constant is critical because it influences the efficiency of charge separation and reduces recombination losses by stabilizing charge carriers. A higher dielectric constant can enhance exciton dissociation and improve the overall power conversion efficiency of the solar cell. 10,000 new polymers were generated, and their dielectric constant values were predicted using ML. Generated database of polymers is visualized using various measures. Polymers with higher dielectric constant values were selected and their synthetic accessibility was assessed to aid future empirical measurements. Additionally, chemical similarity analysis revealed structural resemblance among the selected polymers. This framework provides a quick and easy method for finding the efficient materials.
{"title":"Dielectric constant prediction of polymers for organic solar cells and generation of library of new organic compounds","authors":"Mudassir Hussain Tahir , Mahmoud A.A. Ibrahim , Shaban R.M. Sayed , Denis Magero , Anthony Pembere","doi":"10.1016/j.jssc.2025.125213","DOIUrl":"10.1016/j.jssc.2025.125213","url":null,"abstract":"<div><div>This work is based on a rapid framework that has ability to design novel polymers for organic solar cells. Dielectric constant is predicted using machine learning (ML) models. In organic solar cells, the dielectric constant is critical because it influences the efficiency of charge separation and reduces recombination losses by stabilizing charge carriers. A higher dielectric constant can enhance exciton dissociation and improve the overall power conversion efficiency of the solar cell. 10,000 new polymers were generated, and their dielectric constant values were predicted using ML. Generated database of polymers is visualized using various measures. Polymers with higher dielectric constant values were selected and their synthetic accessibility was assessed to aid future empirical measurements. Additionally, chemical similarity analysis revealed structural resemblance among the selected polymers. This framework provides a quick and easy method for finding the efficient materials.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"345 ","pages":"Article 125213"},"PeriodicalIF":3.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143136721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-19DOI: 10.1016/j.jssc.2025.125199
Zhan-Qing Yu , Yu-Mei Wang , Xin Zhang , Ya-Ru Gong , Xiao-Li Hu , Zhong-Min Su
The environment of human life especially in aqueous system becomes an attractive topic of the wastewater treatment investigation. With the development of chemical research, more and more wastewater treatment methods had become main trend in controlling water pollution. In this work, a new porous carbon material (Co/CoO-NC/Br) derived by one-step pyrolysis of cobalt metal-organic-framework (CUST-594) was synthesized. The obtained catalyst had excellent catalytic property and recycling features with peroxymonosulfate (PMS) activation process. The results indicated that 6 mg catalyst with 1.0 mL PMS (50 mg/L) had the degradation efficiency of 93.6 % of tetracycline (TC) in 20 min. The other experiment parameters like PMS and catalyst dosage, pH, temperature and interfering anions were also studied to verify the catalytic activity. In addition, this catalyst can deal with most part of aqueous system (pH = 5–9) and perform great cycling ability (after 5 cycles). The possible reaction mechanism was discussed and the main reaction substances were determined by scavenger experiments. This work provides a new way of synthesizing low cost, less side-effect catalyst to deal with most part of wastewater conditions.
{"title":"An efficient porous carbon catalyst derived by Cobalt-MOF precursor for degrading antibiotics in aqueous system","authors":"Zhan-Qing Yu , Yu-Mei Wang , Xin Zhang , Ya-Ru Gong , Xiao-Li Hu , Zhong-Min Su","doi":"10.1016/j.jssc.2025.125199","DOIUrl":"10.1016/j.jssc.2025.125199","url":null,"abstract":"<div><div>The environment of human life especially in aqueous system becomes an attractive topic of the wastewater treatment investigation. With the development of chemical research, more and more wastewater treatment methods had become main trend in controlling water pollution. In this work, a new porous carbon material (Co/CoO-NC/Br) derived by one-step pyrolysis of cobalt metal-organic-framework (CUST-594) was synthesized. The obtained catalyst had excellent catalytic property and recycling features with peroxymonosulfate (PMS) activation process. The results indicated that 6 mg catalyst with 1.0 mL PMS (50 mg/L) had the degradation efficiency of 93.6 % of tetracycline (TC) in 20 min. The other experiment parameters like PMS and catalyst dosage, pH, temperature and interfering anions were also studied to verify the catalytic activity. In addition, this catalyst can deal with most part of aqueous system (pH = 5–9) and perform great cycling ability (after 5 cycles). The possible reaction mechanism was discussed and the main reaction substances were determined by scavenger experiments. This work provides a new way of synthesizing low cost, less side-effect catalyst to deal with most part of wastewater conditions.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125199"},"PeriodicalIF":3.2,"publicationDate":"2025-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-18DOI: 10.1016/j.jssc.2025.125210
Hong Zheng , Fengyan Ma , Meihua Ling , Ziqi Yang , Ran Ji , Yan Jiang , Li Li , Wenzhi Zhang
The charge separation efficiency and photocatalytic performance can be effectively improved by constructing heterojunction between an inorganic semiconductor and a metal-organic framework. Consequently, in this paper, Ce-MOF synthesized in a water bath was used as the precursor, and Ce-MOF/CdIn2S4/CdS multicomponent heterojunction composites were successfully prepared by microwave-assisted hydrothermal method. The rod-like Ce-MOF interspersed with CdIn2S4/CdS composite material with spherical morphology formed by CdIn2S4 nanosheets loaded around the center spherical CdS. Meanwhile, in ciprofloxacin (CIP) degradation experiments, the photocatalytic efficiency of 10 % Ce-MOF/CdIn2S4/CdS for CIP reached 76.7 % within 120 min of full-spectrum light irradiation; the corresponding kinetic rate constant was 0.0089 min−1. Its value was 12.7, 2.6, 2.6, 1.5, 1.4, 1.7, and 1.2 times higher than those of Ce-MOF, CdIn2S4, CdS, CdIn2S4/CdS, 5 % Ce-MOF/CdIn2S4/CdS, 20 % Ce-MOF/CdIn2S4/CdS, and 40 % Ce-MOF/CdIn2S4/CdS, respectively. The improved photocatalytic activity of 10 % Ce-MOF/CdIn2S4/CdS composite toward CIP is attributed to the synergistic effect between the unique Ce-MOF structure and multicomponent heterojunction. It not only promotes the tunable bandgap characteristics of the composite but also greatly prolongs the lifetime of photogenerated electrons (e−) and holes (h+), thereby improving the utilization efficiency of photogenerated carriers and enhancing the electron transfer efficiency at the interface. This speculation can be directly confirmed by photoelectric chemical experiments. The multicomponent heterojunction existed in photocatalyst system can be speculated by combined with active species capture experiment and energy band structure, which has a prominent application prospect in the treatment of antibiotic wastewater.
{"title":"The multicomponent heterostructure flower spherical Ce-MOF/CdIn2S4/CdS for ciprofloxacin photodegradation via effective electron transfer","authors":"Hong Zheng , Fengyan Ma , Meihua Ling , Ziqi Yang , Ran Ji , Yan Jiang , Li Li , Wenzhi Zhang","doi":"10.1016/j.jssc.2025.125210","DOIUrl":"10.1016/j.jssc.2025.125210","url":null,"abstract":"<div><div>The charge separation efficiency and photocatalytic performance can be effectively improved by constructing heterojunction between an inorganic semiconductor and a metal-organic framework. Consequently, in this paper, Ce-MOF synthesized in a water bath was used as the precursor, and Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS multicomponent heterojunction composites were successfully prepared by microwave-assisted hydrothermal method. The rod-like Ce-MOF interspersed with CdIn<sub>2</sub>S<sub>4</sub>/CdS composite material with spherical morphology formed by CdIn<sub>2</sub>S<sub>4</sub> nanosheets loaded around the center spherical CdS. Meanwhile, in ciprofloxacin (CIP) degradation experiments, the photocatalytic efficiency of 10 % Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS for CIP reached 76.7 % within 120 min of full-spectrum light irradiation; the corresponding kinetic rate constant was 0.0089 min<sup>−1</sup>. Its value was 12.7, 2.6, 2.6, 1.5, 1.4, 1.7, and 1.2 times higher than those of Ce-MOF, CdIn<sub>2</sub>S<sub>4</sub>, CdS, CdIn<sub>2</sub>S<sub>4</sub>/CdS, 5 % Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS, 20 % Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS, and 40 % Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS, respectively. The improved photocatalytic activity of 10 % Ce-MOF/CdIn<sub>2</sub>S<sub>4</sub>/CdS composite toward CIP is attributed to the synergistic effect between the unique Ce-MOF structure and multicomponent heterojunction. It not only promotes the tunable bandgap characteristics of the composite but also greatly prolongs the lifetime of photogenerated electrons (e<sup>−</sup>) and holes (h<sup>+</sup>), thereby improving the utilization efficiency of photogenerated carriers and enhancing the electron transfer efficiency at the interface. This speculation can be directly confirmed by photoelectric chemical experiments. The multicomponent heterojunction existed in photocatalyst system can be speculated by combined with active species capture experiment and energy band structure, which has a prominent application prospect in the treatment of antibiotic wastewater.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125210"},"PeriodicalIF":3.2,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The creation and fabrication of inexpensive and efficacious catalysts for the oxygen evolution reaction (OER) hold great significance for advancing water electrolysis technology. In this study, CeO2 and Co3O4 heterostructure was synthesized in situ on nickel foam using a two-step electrodeposition process followed by calcination, and it was used as the electrode material for OER. The material exhibits a low overpotential of 284 mV at a current density of 10 mA cm−2 and a small Tafel slope of 35.5 mV dec−1. The enhanced activity of the composite is attributed to rapid charge transfer and the synergistic effect between Co and Ce metal oxides. Meanwhile, the composite exhibits great stability in alkaline electrolyte.
{"title":"In-situ construction of CeO2–Co3O4 heterostructure on nickel foam for efficient oxygen evolution reaction","authors":"Yushi Guo, Yaxuan Chen, Chen Wang, Guolin Zhang, Qiuhua Wu","doi":"10.1016/j.jssc.2025.125209","DOIUrl":"10.1016/j.jssc.2025.125209","url":null,"abstract":"<div><div>The creation and fabrication of inexpensive and efficacious catalysts for the oxygen evolution reaction (OER) hold great significance for advancing water electrolysis technology. In this study, CeO<sub>2</sub> and Co<sub>3</sub>O<sub>4</sub> heterostructure was synthesized in situ on nickel foam using a two-step electrodeposition process followed by calcination, and it was used as the electrode material for OER. The material exhibits a low overpotential of 284 mV at a current density of 10 mA cm<sup>−2</sup> and a small Tafel slope of 35.5 mV dec<sup>−1</sup>. The enhanced activity of the composite is attributed to rapid charge transfer and the synergistic effect between Co and Ce metal oxides. Meanwhile, the composite exhibits great stability in alkaline electrolyte.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125209"},"PeriodicalIF":3.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A photoelectrochemical cell (PEC) was invented a few decades ago to split water molecules into hydrogen (H2) and oxygen (O2) gases. Historically, the efficiency of PEC has been relatively small, which limits its application in the field of H2 fuel generation. In this work, CuBi2O4 and enchanted CuO/CuBi2O4 heterostructures were investigated. The pure and enchanted nanostructures were synthesized by a one-pot hydrothermal method. The film coated on the transparent conducting electrode employed the doctor blade method. The crystal structures of the products were analyzed by X-ray diffraction. The crystal structure of CuBi2O4 and CuO were identified as kusachiite and ternorite, respectively. Scanning electron microscopy, Transmission electron microscopy, and X-ray photoelectron spectroscopy investigated those materials' surface morphology and chemical species. The photocurrent density of the material was investigated under visible light illumination. The photocurrent signal of all CuO/CuBi2O4 heterostructure photocathodes exhibited higher values than the pristine CuBi2O4 and CuO. The photocurrent of the best CuO/CuBi2O4 heterostructure photocathode was 1.2 mA/cm−2 at applied 0.5 V (vs. RHE) greater than 5 times the pure CuBi2O4 and CuO materials. Electrochemical impedance spectroscopy was used to reveal the internal impedance of the PEC. Regarding the CuO forming to CuBi2O4, the internal resistance of all CuO/CuBi2O4 photocathodes showed lower impedance, and the Mott-Schottky analysis showed that the charge carrier density of CuBi2O4 enhanced by CuO was increased, resulting in a greater photocurrent density of the PEC.
{"title":"Enhanced photoelectrochemical water splitting performance of CuBi2O4 nanosphere photocathode by CuO decoration","authors":"Thitirat Kansaard , Thareerat Singha , Surangkana Wannapop , Taweesak Sudyoadsuk , Nuchanaporn Pijarn , Asanee Somdee","doi":"10.1016/j.jssc.2025.125208","DOIUrl":"10.1016/j.jssc.2025.125208","url":null,"abstract":"<div><div>A photoelectrochemical cell (PEC) was invented a few decades ago to split water molecules into hydrogen (H<sub>2</sub>) and oxygen (O<sub>2</sub>) gases. Historically, the efficiency of PEC has been relatively small, which limits its application in the field of H<sub>2</sub> fuel generation. In this work, CuBi<sub>2</sub>O<sub>4</sub> and enchanted CuO/CuBi<sub>2</sub>O<sub>4</sub> heterostructures were investigated. The pure and enchanted nanostructures were synthesized by a one-pot hydrothermal method. The film coated on the transparent conducting electrode employed the doctor blade method. The crystal structures of the products were analyzed by X-ray diffraction. The crystal structure of CuBi<sub>2</sub>O<sub>4</sub> and CuO were identified as kusachiite and ternorite, respectively. Scanning electron microscopy, Transmission electron microscopy, and X-ray photoelectron spectroscopy investigated those materials' surface morphology and chemical species. The photocurrent density of the material was investigated under visible light illumination. The photocurrent signal of all CuO/CuBi<sub>2</sub>O<sub>4</sub> heterostructure photocathodes exhibited higher values than the pristine CuBi<sub>2</sub>O<sub>4</sub> and CuO. The photocurrent of the best CuO/CuBi<sub>2</sub>O<sub>4</sub> heterostructure photocathode was 1.2 mA/cm<sup>−2</sup> at applied 0.5 V (vs. RHE) greater than 5 times the pure CuBi<sub>2</sub>O<sub>4</sub> and CuO materials. Electrochemical impedance spectroscopy was used to reveal the internal impedance of the PEC. Regarding the CuO forming to CuBi<sub>2</sub>O<sub>4</sub>, the internal resistance of all CuO/CuBi<sub>2</sub>O<sub>4</sub> photocathodes showed lower impedance, and the Mott-Schottky analysis showed that the charge carrier density of CuBi<sub>2</sub>O<sub>4</sub> enhanced by CuO was increased, resulting in a greater photocurrent density of the PEC.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125208"},"PeriodicalIF":3.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-13DOI: 10.1016/j.jssc.2025.125204
P. Suppuraj , R. Aadhithan , M. Santhamoorthy , A.S. Normamatov , A.B. Ibragimov , Kareem Yusuf , L. Guganathan , Ahmed M. Aljuwayid , N. Vijayan , I.B. Tulaganovich , C. Balakrishnan
The research focuses on the synthesis and characterization of two hybrid materials: bis(4-cyanopyridinium) hexachlorostannate(IV) and hexabromostannate(IV). The compounds were synthesized by reacting 4-cyanopyridinium halides with tin halides, yielding crystalline materials. Infrared spectroscopy revealed key functional groups, including cyano, aromatic, and C–H stretches, while UV-DRS analysis showed distinct band gaps (4.10 eV for the chlorostannate and 2.94 eV for the bromostannate). Photoluminescence studies indicated promising emission properties for optoelectronic applications. SEM/EDS analyses provided insights into surface morphology and elemental composition, and X-ray diffraction confirmed the high crystallinity of both compounds. Single-crystal X-ray analysis revealed isostructural monoclinic arrangements with octahedral geometries for the anions, with π-π stacking and hydrogen bonding contributing to structural stability. Bond valence sum calculations for SnCl62− and SnBr62− anions gave values of 3.95 and 3.97, respectively. Hirshfeld surface analysis highlighted significant intermolecular interactions crucial for molecular packing and crystal cohesion.
{"title":"Design, synthesis, and structural elucidation of tin(IV)-based metal-organic hybrids: Hirshfeld surface analysis of bis(4-cyanopyridinium) hexahalostannate(IV)","authors":"P. Suppuraj , R. Aadhithan , M. Santhamoorthy , A.S. Normamatov , A.B. Ibragimov , Kareem Yusuf , L. Guganathan , Ahmed M. Aljuwayid , N. Vijayan , I.B. Tulaganovich , C. Balakrishnan","doi":"10.1016/j.jssc.2025.125204","DOIUrl":"10.1016/j.jssc.2025.125204","url":null,"abstract":"<div><div>The research focuses on the synthesis and characterization of two hybrid materials: bis(4-cyanopyridinium) hexachlorostannate(IV) and hexabromostannate(IV). The compounds were synthesized by reacting 4-cyanopyridinium halides with tin halides, yielding crystalline materials. Infrared spectroscopy revealed key functional groups, including cyano, aromatic, and C–H stretches, while UV-DRS analysis showed distinct band gaps (4.10 eV for the chlorostannate and 2.94 eV for the bromostannate). Photoluminescence studies indicated promising emission properties for optoelectronic applications. SEM/EDS analyses provided insights into surface morphology and elemental composition, and X-ray diffraction confirmed the high crystallinity of both compounds. Single-crystal X-ray analysis revealed isostructural monoclinic arrangements with octahedral geometries for the anions, with π-π stacking and hydrogen bonding contributing to structural stability. Bond valence sum calculations for SnCl<sub>6</sub><sup>2−</sup> and SnBr<sub>6</sub><sup>2−</sup> anions gave values of 3.95 and 3.97, respectively. Hirshfeld surface analysis highlighted significant intermolecular interactions crucial for molecular packing and crystal cohesion.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125204"},"PeriodicalIF":3.2,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-13DOI: 10.1016/j.jssc.2025.125206
Kun Xie , Cong Tang , Dacai Wang , Demin Jiang , Dongmei Shi , Xing Chen , Liangjuan Zhu , Shuwen Zeng , Yueqi Zhang
Azo dyes wastewater caused serious environmental pollution problems due to their extremely stable molecular structure. Hollow structure MgCo-LDH was prepared to purify Congo red (CR) and Acid red 66 (AR66) wastewater. The ZIF-67 was employed as sacrificial template to fabricate the hollow structure MgCo-LDH nanomaterial via Mg2+ simultaneous etching and subsequent coprecipitation reactions in magnesium nitrate solution. The MgCo-LDH nanomaterial provided abundant sites to adsorb the azo dyes owing to the nanosheets and hollow structures. The experimental analysis indicated that the optimal adsorption process conditions were MgCo-LDH amount of 50 mg for CR and 70 mg for AR66, adsorption time of 70 min, rotational speed of 340 r·min−1, adsorption temperature of 25 °C, and pH range of 3–9 for 15 mL of 250 mg L−1 azo dyes solution. The hollow structure MgCo-LDH had high saturation adsorption capacities of 1050.28 ± 37.34 mg g−1 for CR and 285.40 ± 5.80 mg g−1 for AR66 at the optimal condition parameters. The removal efficiencies of CR and AR66 were higher than 94.32 ± 2.09 % and 94.95 ± 1.61 %, respectively. The density functional theory calculations revealed that the azo dye molecules were adsorbed onto MgCo-LDH surface through the formation of hydrogen bonds between the hydroxyl groups and sulfonic acid groups. This work provided a potential strategy for harmless treatment of azo dyes wastewater.
{"title":"Effective removal azo dyes from wastewater solution via hollow structure MgCo-LDH adsorbent","authors":"Kun Xie , Cong Tang , Dacai Wang , Demin Jiang , Dongmei Shi , Xing Chen , Liangjuan Zhu , Shuwen Zeng , Yueqi Zhang","doi":"10.1016/j.jssc.2025.125206","DOIUrl":"10.1016/j.jssc.2025.125206","url":null,"abstract":"<div><div>Azo dyes wastewater caused serious environmental pollution problems due to their extremely stable molecular structure. Hollow structure MgCo-LDH was prepared to purify Congo red (CR) and Acid red 66 (AR66) wastewater. The ZIF-67 was employed as sacrificial template to fabricate the hollow structure MgCo-LDH nanomaterial via Mg<sup>2+</sup> simultaneous etching and subsequent coprecipitation reactions in magnesium nitrate solution. The MgCo-LDH nanomaterial provided abundant sites to adsorb the azo dyes owing to the nanosheets and hollow structures. The experimental analysis indicated that the optimal adsorption process conditions were MgCo-LDH amount of 50 mg for CR and 70 mg for AR66, adsorption time of 70 min, rotational speed of 340 r·min<sup>−1</sup>, adsorption temperature of 25 °C, and pH range of 3–9 for 15 mL of 250 mg L<sup>−1</sup> azo dyes solution. The hollow structure MgCo-LDH had high saturation adsorption capacities of 1050.28 ± 37.34 mg g<sup>−1</sup> for CR and 285.40 ± 5.80 mg g<sup>−1</sup> for AR66 at the optimal condition parameters. The removal efficiencies of CR and AR66 were higher than 94.32 ± 2.09 % and 94.95 ± 1.61 %, respectively. The density functional theory calculations revealed that the azo dye molecules were adsorbed onto MgCo-LDH surface through the formation of hydrogen bonds between the hydroxyl groups and sulfonic acid groups. This work provided a potential strategy for harmless treatment of azo dyes wastewater.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125206"},"PeriodicalIF":3.2,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-12DOI: 10.1016/j.jssc.2025.125194
Lin Zhou , Yuheng Chen , Lei Zhou , Ming Guo , Xue Xia , Wenjin Li , Ke Hu , Yunyi Zhang , Zhenzhen Lv , Wei Zhang , Faqin Dong
Although pyroelectricity of tourmaline was studied by previous researchers, the influence mechanism of Fe on pyroelectricity was still unclear. In the study, the valence state and occupation of Fe were determined by Mössbauer spectrometer, and as per the data from single-crystal X-ray diffraction, the distortion parameters and dipole moments of various polyhedrons in tourmaline were calculated, and the pyroelectricity was consistent with the intrinsic electric dipole moment. According to the results, the relationship among iron speciation, structural polyhedron, intrinsic electric dipole moment and pyroelectricity was investigated to discuss the influence mechanism of Fe on pyroelectricity of tourmaline. The T-GX sample (tourmaline sample collected from Hebei province, China) with high Fe content was exposed to gamma irradiation to induce a change of Fe speciation, making the tourmaline structure changed in favor of the intrinsic electric dipole moment, so as to improve the pyroelectricity of tourmaline. It was of great significance for the controllable improvement of mineral properties.
{"title":"Control mechanism of iron speciation on pyroelectricity of tourmaline containing Fe","authors":"Lin Zhou , Yuheng Chen , Lei Zhou , Ming Guo , Xue Xia , Wenjin Li , Ke Hu , Yunyi Zhang , Zhenzhen Lv , Wei Zhang , Faqin Dong","doi":"10.1016/j.jssc.2025.125194","DOIUrl":"10.1016/j.jssc.2025.125194","url":null,"abstract":"<div><div>Although pyroelectricity of tourmaline was studied by previous researchers, the influence mechanism of Fe on pyroelectricity was still unclear. In the study, the valence state and occupation of Fe were determined by Mössbauer spectrometer, and as per the data from single-crystal X-ray diffraction, the distortion parameters and dipole moments of various polyhedrons in tourmaline were calculated, and the pyroelectricity was consistent with the intrinsic electric dipole moment. According to the results, the relationship among iron speciation, structural polyhedron, intrinsic electric dipole moment and pyroelectricity was investigated to discuss the influence mechanism of Fe on pyroelectricity of tourmaline. The T-GX sample (tourmaline sample collected from Hebei province, China) with high Fe content was exposed to gamma irradiation to induce a change of Fe speciation, making the tourmaline structure changed in favor of the intrinsic electric dipole moment, so as to improve the pyroelectricity of tourmaline. It was of great significance for the controllable improvement of mineral properties.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125194"},"PeriodicalIF":3.2,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-11DOI: 10.1016/j.jssc.2025.125203
M. Klicpera
Cerium-based intermetallics stay in the foreground of scientific interest for several decades due to their frequently complex properties derived from the competition between long-range interactions and Kondo screening acting on a single 4f electron. The present work is dedicated to the heavy-fermion CePtIn intermetallic compound which was previously concluded to reveal paramagnetic properties and non-Fermi-liquid behaviour down to the lowest temperatures. Our study confirms this behaviour. Considering the previous reports on the physical properties of CePtIn, we focus on its structural and phase stability at high temperatures and crystal-field-related magnetic properties at low temperatures. DSC and powder X-ray diffraction measurements demonstrate initial CePtIn phase degradation and decomposition and formation of binary intermetallics at high temperatures. The inelastic neutron scattering experiment identifies crystal field excitation at 9.8 meV. The second CF excitation, expected for Ce3+-based system, is proposed at significantly higher energy. The results are discussed in the framework of CePdIn and LaPtIn analogues.
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The surface traps of quantum dots are still serious problems to limit the photovoltaic performance of carbon based quantum dot solar cells. In order to optimize the surface state of quantum dot solar cells, PbI2/MPA dual surface ligand is introduced for direct one-step surface passivation strategy to reduce the generated undercoordinated sites and OH group in PbS quantum dot solar cells, which can provide uniform, compact and stable structure for PbS thin films. The optical absorption and charge separation properties of carbon based PbS quantum dot solar cells have been improved under this PbI2/MPA dual surface ligand passivation process. The excellent trap passivation has effectively improved the charge transfer efficiency of the solar cells, which exhibits higher open-circuit voltage (25.33 mA/cm2), short-circuit current density (507.8 mV) and fill factor (0.525) value for carbon based PbS quantum dot solar cells. As a result, photovoltaic conversion efficiency of carbon based PbS quantum dot solar cells has been enhanced from 5.36 % to 6.75 % under this direct one-step dual PbI2/MPA surface ligand passivation. This work provides an effective traps passivation process to further optimize the PbS quantum dots for optoelectronic devices applications.
{"title":"Dual ligand passivation on improving photovoltaic performance for carbon based PbS quantum dot solar cells","authors":"Kai Liao , Yuxiang Zhu , Yongjie Gu , Xinlong Zhang , Yuanfang Zhang , Wei Li , Jincheng Huang , Zhuoyin Peng","doi":"10.1016/j.jssc.2025.125205","DOIUrl":"10.1016/j.jssc.2025.125205","url":null,"abstract":"<div><div>The surface traps of quantum dots are still serious problems to limit the photovoltaic performance of carbon based quantum dot solar cells. In order to optimize the surface state of quantum dot solar cells, PbI<sub>2</sub>/MPA dual surface ligand is introduced for direct one-step surface passivation strategy to reduce the generated undercoordinated sites and OH group in PbS quantum dot solar cells, which can provide uniform, compact and stable structure for PbS thin films. The optical absorption and charge separation properties of carbon based PbS quantum dot solar cells have been improved under this PbI<sub>2</sub>/MPA dual surface ligand passivation process. The excellent trap passivation has effectively improved the charge transfer efficiency of the solar cells, which exhibits higher open-circuit voltage (25.33 mA/cm<sup>2</sup>), short-circuit current density (507.8 mV) and fill factor (0.525) value for carbon based PbS quantum dot solar cells. As a result, photovoltaic conversion efficiency of carbon based PbS quantum dot solar cells has been enhanced from 5.36 % to 6.75 % under this direct one-step dual PbI<sub>2</sub>/MPA surface ligand passivation. This work provides an effective traps passivation process to further optimize the PbS quantum dots for optoelectronic devices applications.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"345 ","pages":"Article 125205"},"PeriodicalIF":3.2,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143136720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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