Pub Date : 2025-12-30DOI: 10.1016/j.cplett.2025.142630
Chukwu Chidi Daniel , Ketema Mikiyas Solomon , Guoqing Wang , Yingchao Dong , Bin Lin
DFT investigation of (ORR) on Ru-N4-C-X (X = SOOH, OH, NO, Et, F) catalysts for 2 %, 4 %, and 6 % metal loadings, revealing that Ru-N4-C-SOOH and Ru-N4-C-OH–Ru (Eads: OOH* ≈ −0.059 to −0.071 eV, O* ≈ −0.103 to −0.066 eV, OH* ≈ −0.051 to −0.053 eV) favor associative four-electron pathways, while higher-load Ru-N4-C-NO, Ru-N4-C-Et, and Ru-N4-C-F exhibit mixed or dissociative mechanisms (OH* ≈ −0.157 eV). Overpotentials (η ≈ 0.20–0.25 V for moderate loadings; η ≈ 0.38 V for Ru-N4-C-F) and Nyquist-derived charge-transfer resistances confirm that optimal metal loading balances intermediate adsorption and electron kinetics, enhancing ORR performance in both acidic and alkaline media.
{"title":"Tuning Ru-N4-C-X catalysts for Na–O₂ batteries: Insights into ORR pathways, adsorption energetics, and electrochemical performance","authors":"Chukwu Chidi Daniel , Ketema Mikiyas Solomon , Guoqing Wang , Yingchao Dong , Bin Lin","doi":"10.1016/j.cplett.2025.142630","DOIUrl":"10.1016/j.cplett.2025.142630","url":null,"abstract":"<div><div>DFT investigation of (ORR) on Ru-N<sub>4</sub>-C-X (X = SOOH, OH, NO, Et, F) catalysts for 2 %, 4 %, and 6 % metal loadings, revealing that Ru-N<sub>4</sub>-C-SOOH and Ru-N<sub>4</sub>-C-OH–Ru (E<sub>ads</sub>: OOH* ≈ −0.059 to −0.071 eV, O* ≈ −0.103 to −0.066 eV, OH* ≈ −0.051 to −0.053 eV) favor associative four-electron pathways, while higher-load Ru-N<sub>4</sub>-C-NO, Ru-N<sub>4</sub>-C-Et, and Ru-N<sub>4</sub>-C-F exhibit mixed or dissociative mechanisms (OH* ≈ −0.157 eV). Overpotentials (η ≈ 0.20–0.25 V for moderate loadings; η ≈ 0.38 V for Ru-N<sub>4</sub>-C-F) and Nyquist-derived charge-transfer resistances confirm that optimal metal loading balances intermediate adsorption and electron kinetics, enhancing ORR performance in both acidic and alkaline media.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142630"},"PeriodicalIF":3.1,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940229","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 : 2025-12-29DOI: 10.1016/j.cplett.2025.142628
Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik
The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm−1, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.
{"title":"Achieving spectroscopic accuracy in first-principles studies of transition metal-containing species: ScF, ScCl, YF, and YCl","authors":"Ilya S. Navarkin, Fedor A. Igoshin, Alexander N. Smirnov, Victor G. Solomonik","doi":"10.1016/j.cplett.2025.142628","DOIUrl":"10.1016/j.cplett.2025.142628","url":null,"abstract":"<div><div>The Feller–Peterson–Dixon composite computational scheme, which has previously proven its effectiveness in describing spectroscopy and thermochemistry of lanthanide-containing diatomics [J. Chem. Theory Comput. 13 (2017) 5240], is applied in a slightly modified form to their lighter analogues – scandium and yttrium monohalides. The scheme is shown to be capable of predicting bond lengths and vibrational frequencies of such molecules with errors of less than 0.0005 Å and 1 cm<sup>−1</sup>, i.e., with ‘spectroscopic’ accuracy. The calculated dipole moments of ScF, YF and YCl differ from the experimental ones by less than 0.01 D. The dipole moment of ScCl is predicted to be 2.606 D.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142628"},"PeriodicalIF":3.1,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940202","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 : 2025-12-25DOI: 10.1016/j.cplett.2025.142614
Jiahe Chen , Zhan Zhao , Hai Shen , Jimin Liu , Jinfeng Zhao
The novel HBT-fused arylimidazole derivative (HBTB) in five kinds of solvents have been studied. We aim to probe into optimal reaction behaviors and potential regulation of reaction mechanism related to excited state intramolecular proton transfer (ESIPT) for HBTB fluorophore. Combined variations associated with hydrogen bonding moieties with charge rearrangement stemming from photoexcitation for HBTB, the driving force for proceeding ESIPT could be confirmed. Taking into the differences and similarities in five solvents, potential energy curves (PECs) are constructed with searching transition state (TS) forms along with reaction path. The solvent-polarity-associated ESIPT mechanism could be found for HBTB fluorophore.
{"title":"Insights into solvent-polarity-regulated ESIPT behavior for HBT-fused arylimidazole HBTB fluorophore: A theoretical study","authors":"Jiahe Chen , Zhan Zhao , Hai Shen , Jimin Liu , Jinfeng Zhao","doi":"10.1016/j.cplett.2025.142614","DOIUrl":"10.1016/j.cplett.2025.142614","url":null,"abstract":"<div><div>The novel HBT-fused arylimidazole derivative (HBTB) in five kinds of solvents have been studied. We aim to probe into optimal reaction behaviors and potential regulation of reaction mechanism related to excited state intramolecular proton transfer (ESIPT) for HBTB fluorophore. Combined variations associated with hydrogen bonding moieties with charge rearrangement stemming from photoexcitation for HBTB, the driving force for proceeding ESIPT could be confirmed. Taking into the differences and similarities in five solvents, potential energy curves (PECs) are constructed with searching transition state (TS) forms along with reaction path. The solvent-polarity-associated ESIPT mechanism could be found for HBTB fluorophore.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142614"},"PeriodicalIF":3.1,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881533","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 : 2025-12-24DOI: 10.1016/j.cplett.2025.142618
Pengfei Liu, Fuwei Yang, Xingyu Xu, Manqing Zheng, Ming Liao, Yuqing Chen, Zhengqiu Yuan, Rui Zhang, Jiayin Li
This study develops a hierarchical diatomite-supported NiCoFe-LDH (De@NiCoFe-LDH) for peroxymonosulfate (PMS) activation to degrade ofloxacin (OFL). The analysis of SEM, XRD, FTIR, XPS and BET were used to characterize the samples. The as-prepared De@NiCoFe-LDH possesses a high specific surface area and abundant active sites, which contribute to its superior catalytic performance. Under the conditions of 0.2 g/L catalyst, 0.3 mM PMS, 20 mg L−1 OFL, and pH 5.2, 99.7 % of OFL was removed within 40 min, markedly outperforming the unsupported LDH. The removal fitted with the pseudo-first-order reaction kinetics well with rate constant of 0.1470 min−1. ESR and quenching studies indicate that the OFL degradation proceeds via a mixed radical (SO₄•−, •OH, O₂•−) / non-radical (1O₂) mechanism, primarily driven by1O₂. Mechanism investigation suggested that the redox cycles of Ni2+/Ni3+, Co2+/Co3+ and Fe2+/Fe3+ on the surface of De@NiCoFe-LDH were crucial for PMS activation. In addition, the ideal reusability and versatility of De@NiCoFe-LDH as well as low-toxicity of treated water endowed the De@NiCoFe-LDH/PMS system with a wide range of applications.
{"title":"Unveiling a robust hierarchical De@NiCoFe-LDH for efficient degradation of ofloxacin via peroxymonosulfate activation","authors":"Pengfei Liu, Fuwei Yang, Xingyu Xu, Manqing Zheng, Ming Liao, Yuqing Chen, Zhengqiu Yuan, Rui Zhang, Jiayin Li","doi":"10.1016/j.cplett.2025.142618","DOIUrl":"10.1016/j.cplett.2025.142618","url":null,"abstract":"<div><div>This study develops a hierarchical diatomite-supported NiCoFe-LDH (De@NiCoFe-LDH) for peroxymonosulfate (PMS) activation to degrade ofloxacin (OFL). The analysis of SEM, XRD, FTIR, XPS and BET were used to characterize the samples. The as-prepared De@NiCoFe-LDH possesses a high specific surface area and abundant active sites, which contribute to its superior catalytic performance. Under the conditions of 0.2 g/L catalyst, 0.3 mM PMS, 20 mg L<sup>−1</sup> OFL, and pH 5.2, 99.7 % of OFL was removed within 40 min, markedly outperforming the unsupported LDH. The removal fitted with the pseudo-first-order reaction kinetics well with rate constant of 0.1470 min<sup>−1</sup>. ESR and quenching studies indicate that the <strong>OFL degradation</strong> proceeds via a mixed radical (SO₄•<sup>−</sup>, •OH, O₂•<sup>−</sup>) / non-radical (<sup>1</sup>O₂) mechanism, <strong>primarily driven by</strong> <sup>1</sup>O₂. Mechanism investigation suggested that the redox cycles of Ni<sup>2+</sup>/Ni<sup>3+</sup>, Co<sup>2+</sup>/Co<sup>3+</sup> and Fe<sup>2+</sup>/Fe<sup>3+</sup> on the surface of De@NiCoFe-LDH were crucial for PMS activation. In addition, the ideal reusability and versatility of De@NiCoFe-LDH as well as low-toxicity of treated water endowed the De@NiCoFe-LDH/PMS system with a wide range of applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142618"},"PeriodicalIF":3.1,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838039","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 : 2025-12-24DOI: 10.1016/j.cplett.2025.142617
Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan
Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 1017 cm−3 induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 1019 cm−3. Group IA atoms substituting Zn are shallow p-type defects, LiS2, NaS2, K2S and RbS3 are ideal dopants sources. Fermi level pinning implies only KZn is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.
{"title":"Hybrid functionals evaluate the visible light transparency and p-type electrical conductivity of group IA atoms doped ZnS","authors":"Pengfei Qin , Jiayuan Wang , Liu Yang , Shuaiwei Fan","doi":"10.1016/j.cplett.2025.142617","DOIUrl":"10.1016/j.cplett.2025.142617","url":null,"abstract":"<div><div>Transparent conducting materials (TCMs) are critical in optoelectronics. The visible light transparency and p-type electrical conductivity for ZnS are studied. Visible light transmittance is 80 % at 100.0 nm thickness. P-type electrical conductivity is 1.60 S/cm with the hole density 5.34 × 10<sup>17</sup> cm<sup>−3</sup> induced by thermodynamic equilibrium (TE) method. Nonequilibrium schemes enhance p-type electrical conductivity to 121 S/cm at 5.34 × 10<sup>19</sup> cm<sup>−3</sup>. Group IA atoms substituting Zn are shallow p-type defects, LiS<sub>2</sub>, NaS<sub>2</sub>, K<sub>2</sub>S and RbS<sub>3</sub> are ideal dopants sources. Fermi level pinning implies only K<sub>Zn</sub> is fabricated with TE scheme, with the minimum formation energy of 2.33 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142617"},"PeriodicalIF":3.1,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940203","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}
18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.
{"title":"Mechanical properties characterization of hydrogen-induced graphdiyne and N-graphdiyne: A molecular dynamics simulation","authors":"Amirhossein Nikparsa , Mohsen Eghbalian , Reza Ansari , Saeid Sahmani , Eligiusz Postek","doi":"10.1016/j.cplett.2025.142616","DOIUrl":"10.1016/j.cplett.2025.142616","url":null,"abstract":"<div><div>18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142616"},"PeriodicalIF":3.1,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838006","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 : 2025-12-21DOI: 10.1016/j.cplett.2025.142615
Ruifeng Wang, Jiabao Bai, Zhengtao Qiu, Yelin Ding, Chun Sun
Hydrogen peroxide (H2O2) is a versatile green oxidant with wide-ranging applications. In this study, a bismuth ion (Bi3+)-gradient-doped indium sulfide (In2S3) photocatalyst with abundant sulfur vacancies (Vs) was successfully prepared via a polyvinylpyrrolidone (PVP)-assisted hydrothermal method combined with solid-state grinding. The synergy of Bi3+ doping and Vs narrows the bandgap and constructs a built-in electric field for directional carrier transport, enabling the catalyst to achieve a H2O2 production rate of 784.35 μmol g−1 h−1 under visible light (λ ≥ 420 nm). This work establishes a novel paradigm for designing high-performance sulfide photocatalysts.
{"title":"Directional Electron transport in In2S3 enabled by Bi3+ gradient doping and sulfur vacancies for efficient photocatalytic H2O2 production","authors":"Ruifeng Wang, Jiabao Bai, Zhengtao Qiu, Yelin Ding, Chun Sun","doi":"10.1016/j.cplett.2025.142615","DOIUrl":"10.1016/j.cplett.2025.142615","url":null,"abstract":"<div><div>Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) is a versatile green oxidant with wide-ranging applications. In this study, a bismuth ion (Bi<sup>3+</sup>)-gradient-doped indium sulfide (In<sub>2</sub>S<sub>3</sub>) photocatalyst with abundant sulfur vacancies (V<sub>s</sub>) was successfully prepared via a polyvinylpyrrolidone (PVP)-assisted hydrothermal method combined with solid-state grinding. The synergy of Bi<sup>3+</sup> doping and V<sub>s</sub> narrows the bandgap and constructs a built-in electric field for directional carrier transport, enabling the catalyst to achieve a H<sub>2</sub>O<sub>2</sub> production rate of 784.35 μmol g<sup>−1</sup> h<sup>−1</sup> under visible light (λ ≥ 420 nm). This work establishes a novel paradigm for designing high-performance sulfide photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142615"},"PeriodicalIF":3.1,"publicationDate":"2025-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838004","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 : 2025-12-19DOI: 10.1016/j.cplett.2025.142613
Geon Woo Kim , Woon Yong Sohn
We investigated charge transfer in CH3NH3Pb(IxBr1-x)3 (MAPb(I1-xBrx)3) films using near-field heterodyne transient grating (NF-HD-TG) spectroscopy. Faster recombination of holes in the FTO and electrons trapped in SnO2, which is used as the electron transport layer (ETL), indicates enhanced hole injection. Br-rich films showed enhanced charge transfer, explaining higher open circuit voltage (Voc) in MAPbBr3 via efficient charge separation.
{"title":"Efficient charge transfer in MAPb(IxBr1-x)3: Impact of halide composition","authors":"Geon Woo Kim , Woon Yong Sohn","doi":"10.1016/j.cplett.2025.142613","DOIUrl":"10.1016/j.cplett.2025.142613","url":null,"abstract":"<div><div>We investigated charge transfer in CH<sub>3</sub>NH<sub>3</sub>Pb(I<sub>x</sub>Br<sub>1-x</sub>)<sub>3</sub> (MAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>) films using near-field heterodyne transient grating (NF-HD-TG) spectroscopy. Faster recombination of holes in the FTO and electrons trapped in SnO<sub>2</sub>, which is used as the electron transport layer (ETL), indicates enhanced hole injection. Br-rich films showed enhanced charge transfer, explaining higher open circuit voltage (Voc) in MAPbBr<sub>3</sub> via efficient charge separation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142613"},"PeriodicalIF":3.1,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838002","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 : 2025-12-19DOI: 10.1016/j.cplett.2025.142610
Tong Kang , Zengming Qin , Zejun Xu , Xiaofeng Li , Jingxiang Zhao
The use of C4F7N and C6F12O as SF6 alternatives in gas-insulated switchgear generates toxic fluorocarbons (C2F4, CF4, and C2F6). To detect them, we investigated transition metal (Co, Cu, Pd, Pt)-doped CdCl2 monolayers using DFT. Our results show that Co, Pd, and Pt dopants enable strong chemical adsorption of C2F4. The Co-CdCl2 system shows high sensitivity to all three gases, while Pd-CdCl2 and Pt-CdCl2 are highly sensitive to C2F4. At room temperature, Co-CdCl2 and Pd-CdCl2 exhibit excellent detection capability for C2F4 with suitable desorption times. These findings support the design of advanced sensors for selective gas monitoring.
{"title":"TM-doped CdCl2 monolayer as a sensor for decomposition products of fluorocarbon gases in gas-insulated switchgear: A first-principles study","authors":"Tong Kang , Zengming Qin , Zejun Xu , Xiaofeng Li , Jingxiang Zhao","doi":"10.1016/j.cplett.2025.142610","DOIUrl":"10.1016/j.cplett.2025.142610","url":null,"abstract":"<div><div>The use of C<sub>4</sub>F<sub>7</sub>N and C<sub>6</sub>F<sub>12</sub>O as SF<sub>6</sub> alternatives in gas-insulated switchgear generates toxic fluorocarbons (C<sub>2</sub>F<sub>4</sub>, CF<sub>4</sub>, and C<sub>2</sub>F<sub>6</sub>). To detect them, we investigated transition metal (Co, Cu, Pd, Pt)-doped CdCl<sub>2</sub> monolayers using DFT. Our results show that Co, Pd, and Pt dopants enable strong chemical adsorption of C<sub>2</sub>F<sub>4</sub>. The Co-CdCl<sub>2</sub> system shows high sensitivity to all three gases, while Pd-CdCl<sub>2</sub> and Pt-CdCl<sub>2</sub> are highly sensitive to C<sub>2</sub>F<sub>4</sub>. At room temperature, Co-CdCl<sub>2</sub> and Pd-CdCl<sub>2</sub> exhibit excellent detection capability for C<sub>2</sub>F<sub>4</sub> with suitable desorption times. These findings support the design of advanced sensors for selective gas monitoring.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142610"},"PeriodicalIF":3.1,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837987","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 : 2025-12-19DOI: 10.1016/j.cplett.2025.142612
Yue Gou , Sen Zheng , Ye Ming Qing , Zheng Xing Wang , Liang Wei Wu , Lei Lei Liu , Hui Feng Ma
Spin-decoupled metasurfaces can flexibly manipulate circularly polarized electromagnetic waves. Here, a low-absorption dual-chirality metasurface (LADCM) is proposed, which enables polarization-frequency multiplexed wavefront manipulation for circularly polarized waves. The proposed meta-atom realizes polarization-frequency independent phase control with full 360° coverage and high co-polarized reflection efficiency by individually shifting the chiral resonant frequencies of orthogonal circular polarizations. For validation, LADCM is engineered to realize frequency-modulated polarization continuous rotation and polarization-frequency multiplexed holographic encryption and camouflage. Both simulation and measurement results validate the versatile wavefront manipulation capabilities of the LADCM, showing promising prospects in imaging technique, holographic encryption and information security.
{"title":"Low-absorption dual-chirality metasurfaces for polarization-frequency multiplexed wavefront manipulation","authors":"Yue Gou , Sen Zheng , Ye Ming Qing , Zheng Xing Wang , Liang Wei Wu , Lei Lei Liu , Hui Feng Ma","doi":"10.1016/j.cplett.2025.142612","DOIUrl":"10.1016/j.cplett.2025.142612","url":null,"abstract":"<div><div>Spin-decoupled metasurfaces can flexibly manipulate circularly polarized electromagnetic waves. Here, a low-absorption dual-chirality metasurface (LADCM) is proposed, which enables polarization-frequency multiplexed wavefront manipulation for circularly polarized waves. The proposed meta-atom realizes polarization-frequency independent phase control with full 360° coverage and high co-polarized reflection efficiency by individually shifting the chiral resonant frequencies of orthogonal circular polarizations. For validation, LADCM is engineered to realize frequency-modulated polarization continuous rotation and polarization-frequency multiplexed holographic encryption and camouflage. Both simulation and measurement results validate the versatile wavefront manipulation capabilities of the LADCM, showing promising prospects in imaging technique, holographic encryption and information security.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142612"},"PeriodicalIF":3.1,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838040","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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