Article
Chemistry, Physical
Mingming Wei, Xiaopeng Yang
Summary: By using first-principles calculations, the stability, quantum capacitance, and surface charge storage of doped carbon nanotubes in electrolytes were studied. The results show that doping with B or N significantly enhances the quantum capacitance. The acidity and alkalinity of the electrolyte also have a significant effect on the quantum capacitance. B- or N-doped carbon nanotubes are good cathode materials in acidic or anode materials in neutral electrolytes, respectively.
SURFACES AND INTERFACES
(2022)
Article
Physics, Fluids & Plasmas
Yufa Zhou, Jingsen Zhang, Guangqing Xia, Yue Hua, Yanqin Li, Jixiang Hu, Xiuling Zhang, Lanbo Di
Summary: In this work, N-doped graphite oxide (GO-P) was prepared using a cold plasma treatment with a mixture of NH3 and Ar gases. The specific capacitances of the resulting GO-P samples were significantly higher than that of GO, and the best performance was achieved with a NH3:Ar ratio of 1:3. The NH3 cold plasma treatment effectively generated N-doped GO and increased the number of active defects, leading to improved electrochemical performance. NH3 cold plasma is a simple and fast method for preparing N-doped GO and regulating N-doping for high-performance supercapacitors.
PLASMA SCIENCE & TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic, B. Narayana
Summary: In this study, the molecular structure of CAC was characterized through spectroscopic investigations, and its interaction mechanism and chemical property changes in nanoclusters were studied. Experimental results showed that CAC has a significant role in detecting other products. The anticancer activity of CAC against different protein targets was investigated through molecular docking.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Engineering, Chemical
Fan Nie, Wenyue Xu, Di Zhang, Baizhi Jiang, Qi Sun, Junwei Wang
Summary: N-doped two-dimensional carbon-based catalysts are important in advanced oxidation processes, but their activation mechanism is still not well understood. N-doped graphite-2H nanoplatelets were synthesized through a one-step method and demonstrated to effectively activate permonosulfate under visible light, generating abundant reactive species and significantly enhancing the degradation rate of dye.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2022)
Article
Energy & Fuels
Jing Li, Yongjin Zou, Cuili Xiang, Fen Xu, Lixian Sun, Bin Li, Jian Zhang
Summary: This study prepared nitrogen-doped porous carbon from Osmanthus as a raw material using a simple carbonization/activation method, showing a three-dimensional hierarchical porous structure with high specific surface area. The electrochemical performance of Osmanthus-derived carbon mainly relies on its microporous/mesoporous characteristics, exhibiting high specific capacitance and excellent cycling stability.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Melih Besir Arvas, Metin Gencten, Yucel Sahin
Summary: A novel method for preparing nitrogen-doped graphene electrodes for high performance supercapacitors, called Yucel's method, was demonstrated in this study. The electrodes were synthesized in a short time, at room temperature, one step process without harmful chemicals. The study also investigated the effects of functional groups on specific capacitance properties and proposed a mechanism for the incorporation of these functional groups.
Article
Chemistry, Physical
Yingjie Liu, Xiao Zhang, Katarzyna Matras-Postolek, Ping Yang
Summary: This study focuses on the preparation of N-doped mesoporous hollow carbon spheres coated with Ni2P nanosheets for high-performance supercapacitors, showcasing excellent electrochemical performance in terms of high specific capacitance and cycle stability.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Ceramics
Caixia Lin, Qiuyao Su, Ni Wang, Wencheng Hu
Summary: The sol-gel and freeze-drying methods were used to prepare nitrogen-doped carbon-coated Co3O4 aerogel powders (NCCAP) with a high specific surface area and mesoporous structure. The NCCAP electrode exhibited a higher specific capacity and good electrochemical stability. The assembled supercapacitor based on the NCCAP electrode showed high energy density and excellent cyclic stability.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
R. Rodriguez-Quintana, G. Carbajal-Franco, H. Rojas-Chavez
Summary: This study investigated the adsorption of H-2 on graphite surfaces with and without the presence of nickel. The addition of nickel on the graphite surface was found to enhance the adsorption of H-2 molecules, with the removal of nickel occurring when more than two H-2 molecules were adsorbed.
Article
Electrochemistry
Mohammad Soleimani Lashkenari, Amirmohammad Khosravi Ghasemi, Mohmmad Khalid, Samaneh Shahgaldi
Summary: In this study, a new nanocomposite based on nitrogen-doped graphene oxide (NGO) nanosheets twisted with copper ferrite nanoparticles (CuFe2O4 NPs) is fabricated using a cost-effective, simple, and one-pot hydrothermal technique. The nanocomposite shows outstanding performance as a supercapacitor material, with larger performance improvement compared to pure CuFe2O4. The NGO/CuFe2O4 electrode exhibits excellent specific capacitance (348 F/g) and superior cycling stability, saving 87% of its first capacitance over 2000 GCD cycles. Furthermore, an asymmetrical supercapacitor produced using NGO/CuFe2O4 as the positive electrode and activated carbon as the negative electrode shows superior electrochemical performance, with high energy density (35.79 Wh/kg), high-power density (883.09 W/kg), and excellent cycling stability.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Yashi Chen, Danlian Huang, Lei Lei, Sha Chen, Xigui Liu, Min Cheng
Summary: In this study, a facile method was used to synthesize oxygen vacancy-rich doped CDs@graphite felt-600 heterostructure with outstanding electrochemical properties and high energy density. Electron spin resonance provided clear evidence of abundant oxygen vacancies in the heterostructure, explaining the superior capacitive performance. Density functional theory calculations were employed to determine the charge storage mechanism at the interface of CDs@graphite felt-600.
Article
Materials Science, Multidisciplinary
Anna Ilnicka, Malgorzata Skorupska, Mariusz Szkoda, Zuzanna Zarach, Jerzy P. Lukaszewicz
Summary: This article presents a strategy of using nitrogen-doped carbon materials as electrodes for supercapacitors. By controlling the carbon precursor, a porous structure with high specific surface area is achieved, resulting in high capacitance and cycle durability. The study demonstrates that highly porous carbons show promising potential for supercapacitors.
MATERIALS RESEARCH LETTERS
(2023)
Article
Energy & Fuels
Ziyi Cai, Feng Zhang, Danyang Wei, Bin Zhai, Xiuying Wang, Yu Song
Summary: In this work, NixCo1-xS2@N-doped carbon composites were synthesized by treating NiCoethylenediaminetetraacetic acid (EDTA) complex with sulfur. The crystal structure and morphology of the composites were found to be influenced by the amount of metal salts used. The optimal composite exhibited a structure of NixCo1-xS2 solid solution nanospheres on carbon nanorods, which enhanced electron transport and stability, and shortened ion diffusion paths. The composite showed a specific capacitance of 1416.5 F g-1 at 1 A g-1 and excellent cycling stability in an asymmetric supercapacitor configuration.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Analytical
Bengu Getiren, Hasan Altinisik, Furkan Soysal, Zafer Ciplak, Nuray Yildiz
Summary: In this study, a ternary nanocomposite of N-rGO-MnO20.5-PANI6 was synthesized for the first time through a simple approach. This nanocomposite exhibited high capacitance (405.2 F/g), excellent rate capability (96.6% capacitance retention at 5 A/g), long cycle stability (86.1% capacitance retention after 5000 cycles), and high energy and power density (13.9 Wh/kg and 260.6 W/kg at 1 A/g). Therefore, this ternary nanocomposite shows great potential as an electrode material for supercapacitor applications.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Lei Yang, Xiaojun He, Yuchen Wei, Honghui Bi, Feng Wei, Hongqiang Li, Changzhou Yuan, Jieshan Qiu
Summary: In this study, interconnected N/P co-doped carbon nanocage was synthesized, which showed good electron transportation and ion adsorption properties. It exhibited excellent capacitance retention and energy density, providing a promising approach for energy storage device preparation.
Article
Chemistry, Multidisciplinary
Florian Gossenberger, Fernanda Juarez, Axel Gross
FRONTIERS IN CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Elizabeth Santos, Wolfgang Schmickler
Summary: In lithium metal batteries, excess charge accumulates on small protrusions due to the negatively charged electrode, creating a strong electric field that attracts Li+ ions and induces dendrite growth. This excess charge, even on small tips, can contribute to dendrite formation along with locally reduced surface tension.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Electrochemistry
Paola Quaino, Estefania Colombo, Fernanda Juarez, Elizabeth Santos, Gustavo Belletti, Axel Gross, Wolfgang Schmickler
Summary: This study improved the treatment of reactant-solvent interaction by introducing nonlinear terms, and found that the zinc deposition process occurs in two steps, with the first step following an inner sphere path resulting in a physically adsorbed Zn+ ion, and the second step occurring on the electrode surface, in line with experimental data.
ELECTROCHEMISTRY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Estefania Colombo, Gustavo D. Belletti, Sarah Fonseca, Leandro M. C. Pinto, M. Fernanda Juarez, Renat Nazmutdinov, Elizabeth Santos, Wolfgang Schmickler, Paola Quaino
Summary: The study found that the presence of chloride has little effect on the approach of a copper ion to an electrode. It was calculated that the metal influence on the electron transfer kinetics in copper deposition comes from work terms and electronic transmission coefficient.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Electrochemistry
Wolfgang Schmickler, Renat R. Nazmutdinov, Qiuhong Wang, Walid A. Daoud
Summary: The study investigated the electron transfer activation energy of the cerium redox couple using density functional theory, which correlated well with experimental data. The influence of the ratio of methanesulfonic acid and sulfuric acid in the mixed supporting electrolytes on the cerium redox reaction was found to be minimal.
ELECTROCHIMICA ACTA
(2021)
Article
Physics, Condensed Matter
Elizabeth Santos, Wolfgang Schmickler
Summary: DFTB is a fast computational model based on DFT, suitable for studying molecular dynamics at electrochemical interfaces. Utilizing hydrogen adsorption on graphene as an example, results align with some DFT data and control calculations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Jie Wei, Zheng-da He, Wei Chen, Yan-Xia Chen, Elizabeth Santos, Wolfgang Schmickler
Summary: The activity of Pt(111) electrodes for the hydrogen evolution reaction in 0.5M H2SO4 solution increases with continuous potential cycling. Changes in cyclic voltammograms after the hydrogen evolution reaction show a decrease in current waves for hydrogen and sulfate adsorption, possibly due to absorption of a small amount of hydrogen in the subsurface layer.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Elizabeth Santos, Wolfgang Schmickler
Summary: This review presents various aspects of electron transfer theory, from the early work of Marcus and Hush to recent developments. Emphasis is placed on the electronic properties of the electrode and their relation to experimental works.
Editorial Material
Physics, Condensed Matter
Elizabeth Santos, Wolfgang Schmickler
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Electrochemistry
Wolfgang Schmickler, Elizabeth Santos
Summary: This study investigated the desorption process of hydrogen adsorbed on a graphene electrode in contact with an aqueous solution using molecular dynamics simulation. It was found that desorption was triggered by an oxygen atom in water, leading to the formation of a hydronium ion through charge transfer, which then entered the solution. In contrast, the adsorption of a proton from the solution onto the electrode required a high negative charge pulse.
Article
Electrochemistry
Elizabeth Santos, Wolfgang Schmickler
Summary: Although the precise definition of inner potential in electrochemistry is unclear, there are two different concepts: a physical quantity measured by high energy electron scattering and calculated by density functional theory. The relevant quantity for electrochemistry is the electrostatic potential experienced by an ion, which varies from 0 to -0.5 V and may differ slightly for different ions.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY
(2023)
Article
Chemistry, Physical
Elizabeth Santos, Wolfgang Schmickler
Summary: In the absence of specific adsorption, the potential of zero charge (pzc) is a characteristic of the interface. The pzc involves the inner and the surface potential of the solution. High-level quantum-chemical calculations give a high positive value of about 3.5 V, which is caused by the strongly localized nuclear charge. These values are in line with high-energy electron studies, but not with electrochemistry. A careful DFT study and classical force field simulations suggest that the electrochemical value is about -0.5 V. All DFT simulations that have been published give good values for the pzc when compared with experiment but have problems with the surface potential. Referring the pzc directly to the standard hydrogen electrode avoids the problem with the surface potential. We also suggest calculating the pzc through the derivative of the surface energy with charge, which would avoid this problem.
CURRENT OPINION IN ELECTROCHEMISTRY
(2023)
Article
Electrochemistry
Paola Quaino, Jose Luis Nunez, Balint Aradi, Tammo van Der Heide, Elizabeth Santos, Wolfgang Schmickler
Summary: In modeling electrochemical interfaces, it is important to treat electrode and electrolyte at the same level of theory. Density functional theory suffers from the disadvantage of calculating an inner potential that is too high, but the density functional based tight binding method provides smoother electrostatic potential results that are in line with other methods.
Article
Chemistry, Physical
Renat Nazmutdinov, Paola Quaino, Estefania Colombo, Elisabeth Santos, Wolfgang Schmickler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Fernanda Juarez, Fabiola Dominguez-Flores, Paola Quaino, Elizabeth Santos, Wolfgang Schmickler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
