Article
Chemistry, Physical
Zaki S. Safi, Nuha Wazzan, Halima Aqel
Summary: In this study, adiabatic ionization potential (AIP) and vertical ionization potential (VIP) for eight benzaldehydes were calculated using various methods and compared with experimental data, showing excellent agreement. The influence of substituents and solvents on AIP values was investigated, as well as the changes in geometrical structures between cationic and neutral species.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Hellal Abdelkader, Zaidi Farouk, Mersellem Mohamed, Madani Abdelghani, Layaida Houdheifa, Kirouani Imene, Haddadi Ines, Bouchama Anis, Chafai Nadjib, Hamoudi Meriem, Rechidi Souad, Touafri Lasnouni, Larbi Bouamran Omar
Summary: This study describes an efficient synthesis of high-purity (alpha-Methylamino-ethyl)-phosphonic acid dimethyl ester (MPDE) using microwave irradiation under green conditions without solvent and catalyst. The designed product is obtained with high yield and short reaction time. Quantum chemical methods were used to investigate the solvent effects on the stability and reactivity of MPDE.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Rui Chen, Qiuyue Li, Zhiwei Zhang, Kai Xu, Lijie Sun, Jinkang Ma, Tianhua Wang, Xueting Mu, Yan Xi, Lifeng Cao, Bing Teng, Haitao Wu
Summary: The solvent effect on the ESIPT process of N-(8-Quinolyl) salicylaldimine (QS) was investigated using DFT and TD-DFT methods. Different solvents (TOL, THF, ACE and DMSO) were chosen to simulate experimental conditions. The structures and hydrogen bond interactions of QS in the S0 and S1 states were studied, showing that the hydrogen bond is strengthened in the excited state and weakened with increasing dielectric constant of the solvents. The calculated absorption and fluorescence spectra agreed with experimental evidence. The energy barriers of QS in different solvents were analyzed, indicating that ESIPT is favored with increasing dielectric constant of solvents.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Environmental Sciences
Shurui Cao, Jing Huang, Jie Tian, Zhenghong Liu, Hongtao Su, Zhiqiong Chen
Summary: Novel selective, highly efficient and environment-friendly biochar nanomaterial (ZMBC@ChCl-EG) was designed and synthesized using a suitable deep eutectic solvent (DES) as the functional monomer via Density Functional Theory (DFT). The material showed excellent adsorption capacity and selectivity towards methcathinone (MC), which was mainly chemically controlled. The adsorption mechanisms were revealed to involve hydrogen bonding and pi-pi interaction.
ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Applied
Omar Azougagh, Soumya Essayeh, Nafea Achalhi, Abderrahmane El Idrissi, Hassan Amhamdi, Mohamed Loutou, Youssef El Ouardi, Amin Salhi, Mohamed Abou-Salama, Soufian El Barkany
Summary: A new DES based on BTEAB and urea was successfully synthesized and investigated for modifying cellulose derivatives. The acetylation of HEC was carried out in the DES system, confirming the proposed structure through spectroscopic analysis. The physical interactions and new equilibrium in the DES system were revealed through various analytical techniques, showing the coexistence of Hbonds and electrostatic interactions as predominant factors.
CARBOHYDRATE POLYMERS
(2022)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Chin Hung Lai
Summary: This study investigates the effects of solvent (ammonia) on the structures, energetics, dative bond, and hydrogen bond networks of the Cu2+(NH3)(n=1-10) clusters. It is found that the hexa- and penta-coordinated structures have the lowest energy in the solvent phase. The distances of the dative bonds are shorter, and hydrogen bonds are longer in the solvent phase compared to the gas phase. The binding and clustering energies are higher in the solvent phase than in the gas phase.
Article
Chemistry, Physical
Demetrios Xenides, Panaghiotis Karamanis
Summary: This study aims to investigate the vital role of orbital energies in elucidating the electronic nature of chemical species and molecules. By classifying and comparing a range of DFT methods and considering diverse reference chemical moieties, the most effective functionals are identified.
Article
Thermodynamics
Mohammed Taghi Zafarani-Moattar, Hemayat Shekaari, Asma Sadrmousavi-Dizaj
Summary: This study investigated the effect of deep eutectic solvents on the thermodynamic and transport properties of lithium nitrate solutions in propylene carbonate, indicating that these solvents enhance solute-solvent interactions, with choline chloride/ethylene glycol interactions being more favorable.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Chemistry, Analytical
Xiaoxue Cheng, Ding Jiang, Xun Hu, Bahram Barati, Yamin Hu, Lili Qian, Zhixia He, Shuang Wang, Hongping Li
Summary: The study used DFT method to investigate the mechanism of xylose conversion to furfural and the impact of methanol-water mixed solution on furfural formation. It was found that water molecules participate in the catalytic reaction, reducing the Gibbs free energy significantly. Experimental and theoretical results confirmed that hydrothermal conversion of xylose yields higher furfural compared to gas-phase pyrolysis, with methanol and water playing different roles in the process.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2021)
Article
Chemistry, Multidisciplinary
Diego Garay-Ruiz, Carles Bo
Summary: The study expands the mechanism of the decomposition reaction of tert-butyl peroxyformate and proposes a new hypothesis explaining the pyridine-mediated steps.
The computed data align well with experimental results and provide a detailed analysis of the strong correlations between activation energies, geometric parameters in the transition state, and solvent characteristics.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Environmental Sciences
Enhang Liang, Taobo Huang, Jie Li, Ting Wang
Summary: Current density has a significant impact on the degradation of pollutants through electrochemical oxidation, and different current densities contribute to cost-effective treatment of organic pollutants. This research combined compound specific isotope analysis (CSIA) and boron doped diamond (BDD) to study atrazine (ATZ) degradation under different current densities, revealing the reaction contributions. The results showed that increasing current density had a positive effect on ATZ removal, with higher center dot OH contributions at higher current densities. The combination of CSIA and DFT calculations provided valuable insights into the pollutant degradation mechanism and demonstrated the possibility of conducting targeted bond cleavage by altering reaction conditions like current density.
ENVIRONMENTAL POLLUTION
(2023)
Article
Chemistry, Multidisciplinary
Justin T. Malme, Reese A. Clendening, Ryan Ash, Taylor Curry, Tong Ren, Josh Vura-Weis
Summary: An air-stable, tetragonal FeII complex, Fe(HMTI)(CN)2, with a 1.25 ns metal-to-ligand charge-transfer (MLCT) lifetime, has been reported. The structure of the complex has been determined, and its photophysical properties have been examined in various solvents. This work represents the first example of a long-lived charge transfer state in an FeII macrocyclic species.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemistry & Molecular Biology
Todor Dudev, Diana Cheshmedzhieva, Peter Dorkov, Ivayla Pantcheva
Summary: The affinity of the polyether ionophore salinomycin to bind to different metal ions was investigated. The results showed that the ionic radius, charge density, accepting ability of the metal cations, as well as the dielectric properties of the solvent, influenced the selectivity of salinomycin. The optimized structures of the complexes revealed that the metal cations determined the coordination numbers and inner coordination sphere geometry. The affinity of the metal cations to salinomycin differed depending on the polarity of the medium.
Article
Energy & Fuels
Shijie Wang, Yihang Chen, Yu Jia, Chen Wang, Guizhuan Xu, Youzhou Jiao, Chao He, Chun Chang, Qianhui Guo
Summary: An effective catalytic strategy using ultrastable Y zeolite (USY) as the catalyst was developed for the conversion of glucose to 5-ethoxymethylfurfural (EMF). The appropriate co-solvent was screened, and tetrahydrofuran (THF) was found to be the optimal co-solvent. The study also investigated the mechanism and solvent effect at the molecular scale, providing valuable insights for the efficient synthesis of EMF from carbohydrates catalyzed by solid acid catalyst under solvent effect.
Article
Chemistry, Physical
Ernest Opoku, Filip Pawlowski, J. V. Ortiz
Summary: A new generation of diagonal self-energy approximations have been derived for the calculation of electron removal energies of molecules and molecular ions. These methods were tested with widely used antecedents and established a hierarchy of methods with optimal accuracy for a given level of computational efficiency. Published under an exclusive license by AIP Publishing.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Haritha Asha, Petr Stadlbauer, Lara Martinez-Fernandez, Pavel Banas, Jiri Sponer, Roberto Improta, Luciana Esposito
Summary: The study investigates the structural behavior of a quadruplex helix sequence in human telomeres when one of the G bases is ionized to G(center dot+). It is found that the position of G(center dot+) influences structural rearrangements, electrostatic repulsion, and solvent exposure, providing new insights into guanine reactions. The research suggests structural determinants of reactivity and implications for understanding reactivity in other G-quadruplex topologies.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Chemistry, Physical
Paloma Lizondo-Aranda, Lara Martinez-Fernandez, Miguel A. Miranda, Roberto Improta, Thomas Gustavsson, Virginie Lhiaubet-Vallet
Summary: Joint femtosecond fluorescence upconversion experiments and theoretical calculations provide unprecedented characterization and understanding of the mutagenic etheno adduct εdC excited state relaxation. The fluorescence behavior of εdC is modified compared to dC, with increased lifetime and quantum yield. Quantum mechanical calculations reveal the involvement of a conical intersection in the nonradiative decay pathway, which explains the unique fluorescence properties of εdC and εdCH(+).
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Daniil A. Fedotov, Alexander C. Paul, Henrik Koch, Fabrizio Santoro, Sonia Coriani, Roberto Improta
Summary: The excited state absorption (ESA) properties of four DNA bases were studied using different quantum mechanical methods. The calculated spectra were consistent with experimental results, supporting the accuracy of the computational approach.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Ignacio Vaya, Thomas Gustavsson, Dimitra Markovitsi
Summary: This publication investigates the fluorescence properties of polymeric pA?pT and oligomeric A(20)?T-20 DNA duplexes using time-correlated single photon counting. It has been found that their emission on the nanosecond timescale is mainly determined by high-energy components peaking at a wavelength shorter than 305 nm. These components, attributed to mixed pi pi*/charge transfer excitons, are influenced by the duplex size and the ionic strength of the solution due to their anisotropy and sensitivity to base stacking. Identifying the impact of high-energy long-lived excited states on photochemical reactions through theoretical studies is a significant challenge.
Article
Chemistry, Analytical
Stefano Ciaco, Krishna Gavvala, Vanille Greiner, Viola Mazzoleni, Pascal Didier, Marc Ruff, Lara Martinez-Fernandez, Roberto Improta, Yves Mely
Summary: This study investigates the fluorescence properties of Thienoguanosine (thG) in DNA duplexes and reveals a correlation between changes in fluorescence intensity and absorption properties under specific conditions.
METHODS AND APPLICATIONS IN FLUORESCENCE
(2022)
Review
Chemistry, Multidisciplinary
Lara Martinez Fernandez, Fabrizio Santoro, Roberto Improta
Summary: This Account discusses the chemical physical effects of the interaction between light and multichromophoric assemblies (MCAs), aiming to control these processes based on our experience with nucleic acids. The article highlights the photophysics and photochemistry of DNA and its components, emphasizing the effects of nucleobases, reaction paths involving multiple bases, and factors such as backbone flexibility and solvent effect. The integration of complementary approaches, both computational and experimental, is stressed for a comprehensive understanding of the complex phenomena triggered by light absorption in MCAs.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
James A. Green, Sandra Gomez, Graham Worth, Fabrizio Santoro, Roberto Improta
Summary: The article discusses the charge transfer process from guanine to cytosine in solvent after light absorption. The research team members come from different research institutions.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Evangelos Balanikas, Thomas Gustavsson, Dimitra Markovitsi
Summary: This paper investigates the fluorescence characteristics of guanine quadruplexes (G4) formed by the association of two DNA strands in the presence of K+ cations. The maximum fluorescence spectrum is located at 334 nm with a quantum yield of 5.8 x 10-4. Ultrafast excitation transfer is found to be more efficient in this specific G4 structure due to the arrangement of peripheral thymines and their interaction with guanines. Additionally, a weak intensity excimer/exciplex emission band at 445 nm was observed, along with a long-lived fluorescence component at the blue side of the spectrum, which is uncommon for G4 structures.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Medicinal
Haritha Asha, James A. Green, Luciana Esposito, Fabrizio Santoro, Roberto Improta
Summary: This study uses the FrDEx model to simulate the ECD spectra of guanine-rich DNA sequences in quadruple helices with different topologies. The parameters of the FrDEx Hamiltonian are obtained from TD-DFT calculations with the M052X functional. The FrDEx spectra are in good agreement with the TD-DFT ones and show improvement compared to a standard excitonic Hamiltonian. The inclusion of the inner K+ cation in the calculation affects the ECD spectra.
Article
Chemistry, Physical
Thomas Gustavsson, Dimitra Markovitsi
Summary: Several studies have found that a significant part of DNA duplexes' intrinsic fluorescence decays with surprisingly long lifetimes at shorter wavelengths. This high-energy nanosecond emission (HENE) is hardly detectable in the fluorescence spectra of most duplexes, but it contrasts with the expected low-energy excimers/exciplexes. The excited states responsible for HENE remain unknown, and this Perspective provides a critical summary of experimental observations and theoretical approaches to foster future studies.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Qiushuang Xu, Yanli Liu, Meishan Wang, Javier Cerezo, Roberto Improta, Fabrizio Santoro
Summary: In this study, the vibrational Resonance Raman (vRR) spectra of cytosine in water were computationally investigated using potential energy surfaces (PES) calculated by time-dependent density functional theory (TD-DFT) and CAM-B3LYP and PBE0 functionals. The close-lying and coupled electronic states of cytosine posed a challenge for the commonly used approach to compute vRR spectra. Two recently developed time-dependent approaches, based on either quantum dynamical numerical propagations or analytical correlation functions, were adopted to compute the vRR spectra. The inclusion of specific solute-solvent interactions remarkably improved the agreement with experiments by altering the composition of the normal modes.
Article
Biochemistry & Molecular Biology
Roberto Improta
Summary: I-motifs are non-canonical DNA structures composed of intercalated hemiprotonated (CH.C)+ pairs. This study characterizes the photoactivated behavior of the (CH.C)+ core of I-motifs using time-dependent DFT calculations, providing a comprehensive understanding of their absorption, emission, and possible photochemical reactions. The results reproduced and assigned the spectral signatures of I-motifs, including infrared, absorption, fluorescence, and circular dichroism spectra, and proposed potential photoproducts through a photodimerization reaction with strong C?CH+ charge transfer character.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Vasilis Petropoulos, Lorenzo Uboldi, Margherita Maiuri, Giulio Cerullo, Lara Martinez-Fernandez, Evangelos Balanikas, Dimitra Markovitsi
Summary: The polarity of DNA has been found to have an impact on the relaxation of DNA electronic excited states, with different nucleotide sequences leading to different optical properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Lara Martinez-Fernandez, Roberto Improta
Summary: In this study, the effect of pH reduction on the excited state processes of cytidine and a cytidine/cytidine pair in solution was investigated. Time-dependent density functional theory and CASSCF/CASPT2 calculations were used, along with a mixed discrete/continuum model to account for solvent effects. The results revealed the influence of N3 protonation on the steady-state infrared and absorption spectra of protonated cytidine, and predicted the presence of a non-radiative deactivation route for its spectroscopic state.
PHOTOCHEMISTRY AND PHOTOBIOLOGY
(2023)
Review
Biochemistry & Molecular Biology
Dimitra Markovitsi
Summary: Guanine quadruplexes (GQs) are four-stranded DNA/RNA structures that show important polymorphism. Recent studies have explored the utilization of GQs in label-free and dye-free biosensors. This review discusses the fundamental studies on GQs and their potential in the design of optoelectronic biosensors using fluorescence or charge carriers directly from GQs. It explains how the excited state relaxation influences the fluorescence intensity and photoionization efficiency.
PHOTOCHEMISTRY AND PHOTOBIOLOGY
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
