Pub Date : 2025-01-23DOI: 10.1016/j.chemphys.2025.112614
Mohamed J. Saadh , Abdulrahman Qais Khaleel , Anjan Kumar , Pawan Sharma , Abhishek Kumar , Mohit Agarwal , Tatyana Orlova , Muna S. Merza , Mounir M. Bekhit , S. Islam
In recent years, nanostructured materials have played a key role in eliminating organic solvents from diverse mediums in various fields such as the fabrication of nano-adsorbents with high versatility. The dispersion corrected DFT approach was adopted within the current study to investigate the adhesion of NH3 onto the pure ZnO nanotube (P-ZnONT) and Si-doped ZnONT (Si-ZnONT) since this approach is one of the powerful tools used to explore the nature of interactions and molecular systems at the atomic level. For this purpose, we investigated the interacting systems optimized geometric parameters as well as the active sites. By performing the ELF analysis and the calculation of charge transport, interaction energies and electronic attributes, the binding properties of interacting species are investigated to assess the capability of P-ZnONT and Si-ZnONT in adsorbing NH3. Moreover, doping the Si atom enhanced the adhesion strength of the nanotubes dramatically. The results showed that SiZnONT was a suitable sensor to detect NH3. The current findings can shed light into designing new nano-sensors as economical tolls for detecting pollutants in freshwater.
{"title":"The potential application of zinc oxide nanotubes as sensors for NH3 detection: A DFT study","authors":"Mohamed J. Saadh , Abdulrahman Qais Khaleel , Anjan Kumar , Pawan Sharma , Abhishek Kumar , Mohit Agarwal , Tatyana Orlova , Muna S. Merza , Mounir M. Bekhit , S. Islam","doi":"10.1016/j.chemphys.2025.112614","DOIUrl":"10.1016/j.chemphys.2025.112614","url":null,"abstract":"<div><div>In recent years, nanostructured materials have played a key role in eliminating organic solvents from diverse mediums in various fields such as the fabrication of nano-adsorbents with high versatility. The dispersion corrected DFT approach was adopted within the current study to investigate the adhesion of NH<sub>3</sub> onto the pure ZnO nanotube (P-ZnONT) and Si-doped ZnONT (Si-ZnONT) since this approach is one of the powerful tools used to explore the nature of interactions and molecular systems at the atomic level. For this purpose, we investigated the interacting systems optimized geometric parameters as well as the active sites. By performing the ELF analysis and the calculation of charge transport, interaction energies and electronic attributes, the binding properties of interacting species are investigated to assess the capability of P-ZnONT and Si-ZnONT in adsorbing NH<sub>3</sub>. Moreover, doping the Si atom enhanced the adhesion strength of the nanotubes dramatically. The results showed that SiZnONT was a suitable sensor to detect NH<sub>3</sub>. The current findings can shed light into designing new nano-sensors as economical tolls for detecting pollutants in freshwater.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112614"},"PeriodicalIF":2.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158558","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 reduction mechanism of CO2 on TM@BN (TM = Sc ∼ Zn) surface is investigated by density functional theory calculation. TM@BN (TM = Sc, V, Mn, Fe, Ni) are selected as potential catalysts by comparing the stability, CO2 adsorption energy, selectivity and activity of CO2RR. All potential reaction pathways and free energies of CO2 conversion to C1 products are studied in detail. It is found that the protonation on C atom is more favorable than that on O atom. The results show that V@BN is a potential candidate catalyst for the production of CH4, HCOOH and CH3OH with limiting potentials of −0.82 V, −0.48 V and − 0.82 V, respectively.
{"title":"3d transition metal anchored boron nitride edge for CO2 reduction reaction: A DFT study","authors":"Wenlong Guo , Haiyue Liao , Wenhong Zeng , Xinlin Tang , Xin Lian , Peng Xiao , Guangyong Gao","doi":"10.1016/j.chemphys.2025.112616","DOIUrl":"10.1016/j.chemphys.2025.112616","url":null,"abstract":"<div><div>The reduction mechanism of CO<sub>2</sub> on TM@BN (TM = Sc ∼ Zn) surface is investigated by density functional theory calculation. TM@BN (TM = Sc, V, Mn, Fe, Ni) are selected as potential catalysts by comparing the stability, CO<sub>2</sub> adsorption energy, selectivity and activity of CO<sub>2</sub>RR. All potential reaction pathways and free energies of CO<sub>2</sub> conversion to C1 products are studied in detail. It is found that the protonation on C atom is more favorable than that on O atom. The results show that V@BN is a potential candidate catalyst for the production of CH<sub>4</sub>, HCOOH and CH<sub>3</sub>OH with limiting potentials of −0.82 V, −0.48 V and − 0.82 V, respectively.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112616"},"PeriodicalIF":2.0,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158617","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 : 2025-01-21DOI: 10.1016/j.chemphys.2025.112605
Han-Ke Zhang , Qi-Jun Liu , Fu-Sheng Liu , Zheng-Tang Liu , Wen-Shuo Yuan
In recent years, nitrogen-rich energetic materials have attracted increasing attention due to their green and high-energy characteristics. It has been discovered that the overall properties of energetic ionic salts can be tuned by combining different cations and anions, as well as by introducing various functional groups. Therefore, research on nitrogen-rich energetic ionic materials is of great significance. In this study, the first-principles calculations were employed to investigate the newly constructed energetic ionic salt, 5-amino-3-hydrazinyl-1H-1,2,4-triazole. The electronic structure and vibrational properties of energetic salt 2 were calculated. The optimized lattice parameters obtained from our calculations are consistent with the literature data. The band structure and atomic projected density of states of energetic salt 2 were analyzed. Phonon dispersion curves and phonon density of states were plotted to analyze the phonon contributions. This study provides a reference for future research.
{"title":"First-principles calculation of electronic, vibrational, and thermodynamic properties of 5-amino-3-hydrazinyl-1H-1,2,4-triazole-based energetic materials","authors":"Han-Ke Zhang , Qi-Jun Liu , Fu-Sheng Liu , Zheng-Tang Liu , Wen-Shuo Yuan","doi":"10.1016/j.chemphys.2025.112605","DOIUrl":"10.1016/j.chemphys.2025.112605","url":null,"abstract":"<div><div>In recent years, nitrogen-rich energetic materials have attracted increasing attention due to their green and high-energy characteristics. It has been discovered that the overall properties of energetic ionic salts can be tuned by combining different cations and anions, as well as by introducing various functional groups. Therefore, research on nitrogen-rich energetic ionic materials is of great significance. In this study, the first-principles calculations were employed to investigate the newly constructed energetic ionic salt, 5-amino-3-hydrazinyl-1H-1,2,4-triazole. The electronic structure and vibrational properties of energetic salt 2 were calculated. The optimized lattice parameters obtained from our calculations are consistent with the literature data. The band structure and atomic projected density of states of energetic salt 2 were analyzed. Phonon dispersion curves and phonon density of states were plotted to analyze the phonon contributions. This study provides a reference for future research.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112605"},"PeriodicalIF":2.0,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158615","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}
We report a combined experimental and theoretical study on the valence electron structure of cyclopentane. The binding energy spectrum and electron momentum profiles were measured using a high-sensitivity (e, 2e) apparatus in symmetric non-coplanar kinematic arrangement at an incident energy of 1200 eV plus binding energy. To account for the vibrational effect, the experimental results were compared with the theoretical calculations based on the thermal sampling molecular dynamics (TSMD) method. The results show the significant influence of nuclear dynamics, including ring-puckering and pseudorotation, on the electron momentum profiles. The TSMD method, which incorporates all vibrational modes and full -space sampling, provides the best agreement with experiment, revealing the critical role of molecular vibrations in shaping the electronic structure of cyclopentane.
{"title":"Experimental and theoretical study of valence electron structure of cyclopentane: Electron momentum spectroscopy and molecular dynamics sampling","authors":"Tuo Liu, Zhaohui Liu, Shanshan Niu, Enliang Wang, Yaguo Tang, Chunkai Xu, Xu Shan, Xiangjun Chen","doi":"10.1016/j.chemphys.2025.112613","DOIUrl":"10.1016/j.chemphys.2025.112613","url":null,"abstract":"<div><div>We report a combined experimental and theoretical study on the valence electron structure of cyclopentane. The binding energy spectrum and electron momentum profiles were measured using a high-sensitivity (e, 2e) apparatus in symmetric non-coplanar kinematic arrangement at an incident energy of 1200 eV plus binding energy. To account for the vibrational effect, the experimental results were compared with the theoretical calculations based on the thermal sampling molecular dynamics (TSMD) method. The results show the significant influence of nuclear dynamics, including ring-puckering and pseudorotation, on the electron momentum profiles. The TSMD method, which incorporates all vibrational modes and full <span><math><mi>Q</mi></math></span>-space sampling, provides the best agreement with experiment, revealing the critical role of molecular vibrations in shaping the electronic structure of cyclopentane.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112613"},"PeriodicalIF":2.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158557","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 : 2025-01-17DOI: 10.1016/j.chemphys.2025.112610
Sen Yang, Gang Yang
Uranium represents one of the most radioactive and toxic metals. A systematic study of UO22+ adsorption by clay minerals is conducted using molecular dynamics, especially from highly saline conditions where a majority of uranium is detected. UO22+ adsorption and exchange occur favorably at basal rather than other surfaces. Clay minerals, especially beidellite, are UO22+-selective, and adsorption selectivity increases at higher salinity. Adsorption and selectivity are regulated by charge location and surface structure, and enhanced by temperature elevation, showing stronger coupling at higher UO22+ concentrations. Co-existing metal ions affect UO22+ adsorption more than anions, and thermodynamic preference of cation exchange follows as Ca2+ > K+ > Na+ and CO32− > Cl− while kinetic preference has reversed trends. Higher CO32− concentrations are necessary for coupling with Na+ vs. Ca2+. Results promote the understanding of UO22+ adsorption by clay materials, and are beneficial to uranium contamination management and nuclear fuels utilization.
{"title":"Selective adsorption of uranium(VI) by clay minerals from saline conditions: Molecular dynamics simulations","authors":"Sen Yang, Gang Yang","doi":"10.1016/j.chemphys.2025.112610","DOIUrl":"10.1016/j.chemphys.2025.112610","url":null,"abstract":"<div><div>Uranium represents one of the most radioactive and toxic metals. A systematic study of UO<sub>2</sub><sup>2+</sup> adsorption by clay minerals is conducted using molecular dynamics, especially from highly saline conditions where a majority of uranium is detected. UO<sub>2</sub><sup>2+</sup> adsorption and exchange occur favorably at basal rather than other surfaces. Clay minerals, especially beidellite, are UO<sub>2</sub><sup>2+</sup>-selective, and adsorption selectivity increases at higher salinity. Adsorption and selectivity are regulated by charge location and surface structure, and enhanced by temperature elevation, showing stronger coupling at higher UO<sub>2</sub><sup>2+</sup> concentrations. Co-existing metal ions affect UO<sub>2</sub><sup>2+</sup> adsorption more than anions, and thermodynamic preference of cation exchange follows as Ca<sup>2+</sup> > K<sup>+</sup> > Na<sup>+</sup> and CO<sub>3</sub><sup>2−</sup> > Cl<sup>−</sup> while kinetic preference has reversed trends. Higher CO<sub>3</sub><sup>2−</sup> concentrations are necessary for coupling with Na<sup>+</sup> vs. Ca<sup>2+</sup>. Results promote the understanding of UO<sub>2</sub><sup>2+</sup> adsorption by clay materials, and are beneficial to uranium contamination management and nuclear fuels utilization.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112610"},"PeriodicalIF":2.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158612","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 : 2025-01-17DOI: 10.1016/j.chemphys.2025.112612
Caixia Li , Yi Xu , Ruize Liu , Mingxuan Dou , Yang Bai , Zengchuan Yue , Qianyu Sun , Wanzhong Yin
For the initial time, this research juxtaposes the surface atomic activities of quartz and potassium feldspar, centering on their respective surface atomic relaxation distances. Findings indicate that on quartz surfaces, the primary adsorption locales are unsaturated Si atoms paired with dangling O atoms. Conversely, the feldspar surface’s key adsorption points involve tri-coordinated Al atoms alongside hanging O atoms. Water molecules on feldspar’s Al, K, and O sites form various bonds—covalent, ionic, and hydrogen. On the quartz counterpart, water molecules exclusively interact with Si and O atoms, with each Si atom accommodating a single water molecule, thus rendering the potassium feldspar’s surface more conducive to wetting—a finding corroborated by the contact angle experiments. Within a sodium oleate matrix, oleate anions link to quartz via hydrogen bonds, whereas they attach to feldspar surfaces forming mono-component rings through both covalent and ionic bonding.
{"title":"Study of the difference in floatability between quartz and feldspar based on first principles","authors":"Caixia Li , Yi Xu , Ruize Liu , Mingxuan Dou , Yang Bai , Zengchuan Yue , Qianyu Sun , Wanzhong Yin","doi":"10.1016/j.chemphys.2025.112612","DOIUrl":"10.1016/j.chemphys.2025.112612","url":null,"abstract":"<div><div>For the initial time, this research juxtaposes the surface atomic activities of quartz and potassium feldspar, centering on their respective surface atomic relaxation distances. Findings indicate that on quartz surfaces, the primary adsorption locales are unsaturated Si atoms paired with dangling O atoms. Conversely, the feldspar surface’s key adsorption points involve tri-coordinated Al atoms alongside hanging O atoms. Water molecules on feldspar’s Al, K, and O sites form various bonds—covalent, ionic, and hydrogen. On the quartz counterpart, water molecules exclusively interact with Si and O atoms, with each Si atom accommodating a single water molecule, thus rendering the potassium feldspar’s surface more conducive to wetting—a finding corroborated by the contact angle experiments. Within a sodium oleate matrix, oleate anions link to quartz via hydrogen bonds, whereas they attach to feldspar surfaces forming mono-component rings through both covalent and ionic bonding.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112612"},"PeriodicalIF":2.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158614","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 : 2025-01-17DOI: 10.1016/j.chemphys.2025.112609
Fenghua Zhu, Haowen Liu
CeO2 is a promising candidate as electrodes for aqueous battery systems, however, the bulk particles show rapid capacity fading. This work prepares CeO2 nanosheets via a rapid microwave heating route in 10 min. Benefitting from the unique two-dimensional structure and rich oxygen vacancies, the assembled CeO2 nanosheets electrode delivers a high initial discharge/charge capacity of 706.1/485.0 mAh g−1 at 120 mA/g, a good reversible capacity of 182.4 mAh g−1 remains after 400 cycles, superior rate capability (91.1 mAh g−1 at 480 mA/g), as well as a fast diffusion kinetics (7.8 × 10−12 cm2 S−1) for aqueous Zn-ion batteries (AZIBs). Capacitance fading issue has been greatly addressed compared to the reported bulk particles. Also, it exhibits a high specific capacitance of 436.8 F/g at 1 A/g, a long capacitance retention (98.9 % @ the 2nd cycle) after 5000 cycles at 2.0 A/g, a high energy density of 92.4 Wh kg−1 at a power density of 107 W kg−1 for supercapacitors (SCs).
{"title":"CeO2 nanosheets for high performance aqueous battery systems","authors":"Fenghua Zhu, Haowen Liu","doi":"10.1016/j.chemphys.2025.112609","DOIUrl":"10.1016/j.chemphys.2025.112609","url":null,"abstract":"<div><div>CeO<sub>2</sub> is a promising candidate as electrodes for aqueous battery systems, however, the bulk particles show rapid capacity fading. This work prepares CeO<sub>2</sub> nanosheets via a rapid microwave heating route in 10 min. Benefitting from the unique two-dimensional structure and rich oxygen vacancies, the assembled CeO<sub>2</sub> nanosheets electrode delivers a high initial discharge/charge capacity of 706.1/485.0 mAh g<sup>−1</sup> at 120 mA/g, a good reversible capacity of 182.4 mAh g<sup>−1</sup> remains after 400 cycles, superior rate capability (91.1 mAh g<sup>−1</sup> at 480 mA/g), as well as a fast diffusion kinetics (7.8 × 10<sup>−12</sup> cm<sup>2</sup> S<sup>−1</sup>) for aqueous Zn-ion batteries (AZIBs). Capacitance fading issue has been greatly addressed compared to the reported bulk particles. Also, it exhibits a high specific capacitance of 436.8 F/g at 1 A/g, a long capacitance retention (98.9 % @ the 2nd cycle) after 5000 cycles at 2.0 A/g, a high energy density of 92.4 Wh kg<sup>−1</sup> at a power density of 107 W kg<sup>−1</sup> for supercapacitors (SCs).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112609"},"PeriodicalIF":2.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158613","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 : 2025-01-17DOI: 10.1016/j.chemphys.2025.112611
Xuelu Yang , Songsong Liu , Yang Gao , Lili Lin , Chuan-Kui Wang , Jianzhong Fan , Yuzhi Song
Multiple-resonance thermally activated delayed fluorescence (MR-TADF) emitters with high efficiency and narrowband emission characteristics have shown wide applications in organic light-emitting diodes. However, MR-TADF emitters usually exhibit slow reverse intersystem crossing (RISC) rates, the amount and species of efficient MR-TADF emitters are limited, corresponding structure–property relationship needs to be clarified. Herein, based on density functional theory, time-dependent density functional theory and SCS-ADC(2) method, five reported MR-TADF molecules (CzBO, CzBS, CzBSe, Cz-PTZ-BN and BN-Se) are adopted and their photophysical properties are studied by thermal vibration correlation function (TVCF) method, the heavy atom effect on increasing spin–orbit coupling (SOC) and thus accelerating RISC process is elucidated. Based on this strategy with π-conjugated extension of MR unit, four new molecules (wBN-O, wCz-PTZ-BN, wBN-Se and BN-O) are theoretically proposed and their full-width at half-maximum (FWHM) values and excited decay rates are calculated. Results indicate that all studied molecules possess small energy gaps (ΔEST) between S1 and T1, and they are corresponding well with experimental values. In addition, large SOC constants are determined for designed molecules, remarkable RISC processes are realized and TADF features can be expected. Moreover, the large planarity for studied molecules brings small FWHM value with decreased reorganization energies and restricted geometry changes between S1 and ground state (S0). However, the ΔEST values for large planarity molecules are increased and insufficient RISC processes are determined. Thus, the relationship between efficient RISC process with large SOC values and narrowband emission with small FWHM values should be carefully balanced by wise molecular design strategy. This work illustrates the key physical parameters in regulating FWHM values and TADF properties, which could pave the way for the development of efficient MR TADF molecules.
{"title":"The role of heavy atom effect in regulating multiple-resonance and thermally activated delayed fluorescence features: A theoretical perspective","authors":"Xuelu Yang , Songsong Liu , Yang Gao , Lili Lin , Chuan-Kui Wang , Jianzhong Fan , Yuzhi Song","doi":"10.1016/j.chemphys.2025.112611","DOIUrl":"10.1016/j.chemphys.2025.112611","url":null,"abstract":"<div><div>Multiple-resonance thermally activated delayed fluorescence (MR-TADF) emitters with high efficiency and narrowband emission characteristics have shown wide applications in organic light-emitting diodes. However, MR-TADF emitters usually exhibit slow reverse intersystem crossing (RISC) rates, the amount and species of efficient MR-TADF emitters are limited, corresponding structure–property relationship needs to be clarified. Herein, based on density functional theory, time-dependent density functional theory and SCS-ADC(2) method, five reported MR-TADF molecules (CzBO, CzBS, CzBSe, Cz-PTZ-BN and BN-Se) are adopted and their photophysical properties are studied by thermal vibration correlation function (TVCF) method, the heavy atom effect on increasing spin–orbit coupling (SOC) and thus accelerating RISC process is elucidated. Based on this strategy with π-conjugated extension of MR unit, four new molecules (wBN-O, wCz-PTZ-BN, wBN-Se and BN-O) are theoretically proposed and their full-width at half-maximum (FWHM) values and excited decay rates are calculated. Results indicate that all studied molecules possess small energy gaps (ΔE<sub>ST</sub>) between <em>S<sub>1</sub></em> and <em>T<sub>1</sub></em>, and they are corresponding well with experimental values. In addition, large SOC constants are determined for designed molecules, remarkable RISC processes are realized and TADF features can be expected. Moreover, the large planarity for studied molecules brings small FWHM value with decreased reorganization energies and restricted geometry changes between <em>S<sub>1</sub></em> and ground state (<em>S<sub>0</sub></em>). However, the ΔE<sub>ST</sub> values for large planarity molecules are increased and insufficient RISC processes are determined. Thus, the relationship between efficient RISC process with large SOC values and narrowband emission with small FWHM values should be carefully balanced by wise molecular design strategy. This work illustrates the key physical parameters in regulating FWHM values and TADF properties, which could pave the way for the development of efficient MR TADF molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112611"},"PeriodicalIF":2.0,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158616","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.chemphys.2025.112608
Shaimaa A.M. Abdelmohsen , Meznah M. Alanazi , Taghreed Muhammad Abdu Bahlool , Tamoor Ahmad
Nowadays, the impending depletion of fossil fuels and rising environmental concerns have increased research interest for energy storing devices. Supercapacitor are effective energy storage technologies because of their superior capacitive characteristics, cycling stability and high-power density. The current work is fabricated BaBiO3/rGO electrode to enhance the performance of supercapacitor. BaBiO3/rGO was fabricated through a hydrothermal approach for supercapacitor applications following number of analytical tools. The composite surface area and crystal structure, morphology was all ascertained by various characterizations. BaBiO3/rGO nanocomposite had remarkable characteristics, achieving a specific capacitance of 1209 F/g at 1 A/g. The material’s cycling stability was notably consistent with its initial capacitance even after 5000th cycles. The BaBiO3/rGO composite demonstrated enhanced and stable electrochemical performance for energy storing equipment’s.
{"title":"Synergistic integration of BaBiO3 and rGO nanocomposite electrode for enhancing energy storage performance","authors":"Shaimaa A.M. Abdelmohsen , Meznah M. Alanazi , Taghreed Muhammad Abdu Bahlool , Tamoor Ahmad","doi":"10.1016/j.chemphys.2025.112608","DOIUrl":"10.1016/j.chemphys.2025.112608","url":null,"abstract":"<div><div>Nowadays, the impending depletion of fossil fuels and rising environmental concerns have increased research interest for energy storing devices. Supercapacitor are effective energy storage technologies because of their superior capacitive characteristics, cycling stability and high-power density. The current work is fabricated BaBiO<sub>3</sub>/rGO electrode to enhance the performance of supercapacitor. BaBiO<sub>3</sub>/rGO was fabricated through a<!--> <!-->hydrothermal approach for supercapacitor applications following number of analytical tools. The composite surface area and crystal structure, morphology was all ascertained by various characterizations. BaBiO<sub>3</sub>/rGO nanocomposite had remarkable characteristics, achieving a specific capacitance of 1209 F/g at 1 A/g. The material’s cycling stability was notably consistent with its initial capacitance even after 5000<sup>th</sup> cycles. The BaBiO<sub>3</sub>/rGO composite demonstrated enhanced and stable electrochemical performance for energy storing equipment’s.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112608"},"PeriodicalIF":2.0,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158560","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.chemphys.2024.112598
Monica Gambhir , Sumana Devi , Vinod Prasad
The study examines the impact of microwave laser on the directional and thermal properties of a diatomic molecule adsorbed on a surface, focusing on its out-of-plane motion. The periodic laser interaction generates quasi-energy states, which are significantly influenced by surface-induced hindrance to rotational motion. This hindrance modifies the energy level spacing, facilitating selective transitions. The quasi-energy states are further analysed by varying key parameters, including the hindrance potential, laser frequency, and laser intensity. The directional properties, such as molecular alignment and orientation, strongly depend on these laser parameters. Additionally, thermodynamic characteristics, including specific heat, entropy, and internal energy, exhibit resonance-induced oscillations, particularly at low temperatures. These findings shed light on the complex interaction between laser and molecule, deepening our understanding of molecular behaviour in external fields. This research holds potential for applications in spectroscopy, quantum computing, and laser-based technologies.
{"title":"Microwave-assisted directional and thermal properties of surface-adsorbed diatomic molecule","authors":"Monica Gambhir , Sumana Devi , Vinod Prasad","doi":"10.1016/j.chemphys.2024.112598","DOIUrl":"10.1016/j.chemphys.2024.112598","url":null,"abstract":"<div><div>The study examines the impact of microwave laser on the directional and thermal properties of a diatomic molecule adsorbed on a surface, focusing on its out-of-plane motion. The periodic laser interaction generates quasi-energy states, which are significantly influenced by surface-induced hindrance to rotational motion. This hindrance modifies the energy level spacing, facilitating selective transitions. The quasi-energy states are further analysed by varying key parameters, including the hindrance potential, laser frequency, and laser intensity. The directional properties, such as molecular alignment and orientation, strongly depend on these laser parameters. Additionally, thermodynamic characteristics, including specific heat, entropy, and internal energy, exhibit resonance-induced oscillations, particularly at low temperatures. These findings shed light on the complex interaction between laser and molecule, deepening our understanding of molecular behaviour in external fields. This research holds potential for applications in spectroscopy, quantum computing, and laser-based technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112598"},"PeriodicalIF":2.0,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164918","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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