相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Sc/Ti decorated novel C24N24 cage: Promising hydrogen storage materials
Li-Juan Ma et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)
Remarkable improvement in hydrogen storage capabilities of graphitic carbon nitride nanosheets under selected transition metal embedding: A DFT study
Aziz Habibi-Yangjeh et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study
Hadi Parsa et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst
Shujie Zhang et al.
JOURNAL OF MOLECULAR MODELING (2021)
Can C24N24 cavernous nitride fullerene be a potential anode material for Li-, Na-, K-, Mg-, Ca-ion batteries?
Ehsan Shakerzadeh et al.
CHEMICAL PHYSICS LETTERS (2021)
Theoretical study of the adsorption and sensing properties of pure and metal doped C24N24 fullerene for its potential application as high-performance gas sensor
Hong Xu et al.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2021)
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach
Adnan Ali Khan et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)
Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation
Adnan Ali Khan et al.
POLYHEDRON (2021)
Computational exploration of magnesium-decorated carbon nitride (g-C3N4) monolayer as advanced energy storage materials
Peng Gao et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)
A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations
Yafei Zhang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)
Computational evaluation of Mg-decorated g-CN as clean energy gas storage media
Xihao Chen et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)
DFT and Microkinetic Comparison of Ru-Doped Porphyrin-like Graphene and Nanotubes toward Catalytic Formic Acid Decomposition and Formation
Parisa Nematollahi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Efficient hydrogen storage on Al decorated C24N24: a DFT study
Mehdi D. Esrafili et al.
NEW JOURNAL OF CHEMISTRY (2021)
Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping
Puspamitra Panigrahi et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12 nanocages
M. Ghorbanzadeh Ahangari et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
Enhanced electronic and nonlinear optical responses of C24N24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation
Ehsan Shakerzadeh et al.
APPLIED ORGANOMETALLIC CHEMISTRY (2020)
Hydrogen trapping efficiency of Li decorated porous boron fullerene B38: The first-principles study
Chunmei Tang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene
Mehdi D. Esrafili et al.
MOLECULAR PHYSICS (2020)
Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM = Fe, Co and Ni): A DFT study
Parisasadat Mousavian et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2020)
Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme's D2, D3 and D3BJ dispersion corrections
Seiji Tsuzuki et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study
Mehdi D. Esrafili et al.
CHEMICAL PHYSICS LETTERS (2019)
Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene
Ehsan Shakerzadeh et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2019)
Tuning the electronic-optical properties of porphyrin-like porous C24N24 fullerene with (Li3O)n = (1-5) decoration. A computational study
Ehsan Shakerzadeh et al.
APPLIED ORGANOMETALLIC CHEMISTRY (2019)
Dispersion corrected interaction of polar and nonpolar fluids confined within carbon nanotubes: Density functional theoretical analysis using Grimme's D3 scheme
Pooja Sahu et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Hydrogen storage by Ni-doped silicon carbide nanocage: A theoretical study
Hamid Goudarziafshar et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2018)
Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage
Pingping Liu et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2017)
How the alkali metal atoms affect electronic structure and the nonlinear optical properties of C24N24 nanocage
Yao-Dong Song et al.
OPTIK (2017)
Ti-decorated B38 fullerene: A high capacity hydrogen storage material
Pingping Liu et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2016)
The hydrogen storage capacity of Sc atoms decorated porous boron fullerene B40: A DFT study
Chunmei Tang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2016)
Adsorption of hydrogen in Scandium/Titanium decorated nitrogen doped carbon nanotube
Michael Mananghaya et al.
MATERIALS CHEMISTRY AND PHYSICS (2016)
Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage
Xin Tan et al.
CHEMSUSCHEM (2015)
Transition metal Ti coated porous fullerene C24B24: Potential material for hydrogen storage
Chunmei Tang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2015)
Hydrogen storage performance of palladium nanoparticles decorated graphitic carbon nitride
Asalatha A. S. Nair et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2015)
DFT study of hydrogen storage in Pd-decorated C60 fullerene
A. M. El Mahdy
MOLECULAR PHYSICS (2015)
Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes
Michael Mananghaya
JOURNAL OF THE KOREAN CHEMICAL SOCIETY-DAEHAN HWAHAK HOE JEE (2015)
Triazine-Based Graphitic Carbon Nitride: a Two-Dimensional Semiconductor
Gerardo Algara-Siller et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Doping the transition metal atom Fe, Co, Ni into C48B12 fullerene for enhancing H2 capture: A theoretical study
Chunmei Tang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
Tobias Risthaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
Stefan Grimme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Graphitic carbon nitride materials: controllable synthesis and applications in fuel cells and photocatalysis
Yao Zheng et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
First-principles study on hydrogen storage by graphitic carbon nitride nanotubes
Guangyong Koh et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2012)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
cclib: A library for package-independent computational chemistry algorithms
Noel M. O'Boyle et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Hydrogen storage in boron nitride and carbon clusters studied by molecular orbital calculations
N Koi et al.
SOLID STATE COMMUNICATIONS (2004)