Defects-enhanced dissociation of H2 on boron nitride nanotubes.
Explore this paper's citation graph
Summary
With the density-functional theory and nudged elastic band method, the adsorption and dissociation of the hydrogen molecule on the boron nitride (BN) nanotubes with and without defects are studied theoretically.
- Type
- article
- Published
- 2006-02-01
- Cited by
- 64
- References
- 22
- OpenAlex
- https://openalex.org/W16215078
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:36472678
Keywords
Dissociation (chemistry), Endothermic process, Materials science, Molecule, Hydrogen
References
- An all‐electron numerical method for solving the local density functional for polyatomic molecules
- From molecules to solids with the DMol3 approach
- Stability and Band Gap Constancy of Boron Nitride Nanotubes
- Boron nitride nanotubes with reduced numbers of layers synthesized by arc discharge.
- Theoretical study of native defects in BN nanotubes
- Three-dimensional structure determination of N-(p-Tolyl)-dodecylsulfonamide from powder diffraction data and validation of structure using solid-state NMR spectroscopy.
- Theory of graphitic boron nitride nanotubes.
- Spectroscopic characterization of Stone-Wales defects in nanotubes
- Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
- SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
- Structure of boron nitride nanotubes: tube closing versus chirality
- Accurate and simple analytic representation of the electron-gas correlation energy.
- Electronic structure of multiwall boron nitride nanotubes
- Single-walled BN nanostructures.
- Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes.
- Observation of the giant stark effect in boron-nitride nanotubes.
- Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes
- First-principles study of small-radius single-walled BN nanotubes
- Hydrogen adsorption on boron nitride nanotubes: A path to room-temperature hydrogen storage
- Boron Nitride Nanotubes
Cited by
- CO catalytic oxidation on Pt-doped single wall boron nitride nanotube: first-principles investigations
- Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone−Wales Defects
- Stone-wales defects in single-walled boron nitride nanotubes: Formation energies, electronic structures, and reactivity
- Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
- Metal-decorated defective BN nanosheets as hydrogen storage materials
- Boron Nitride Nanotubes
- Theoretical investigation of the divacancies in boron nitride nanotubes: properties and surface reactivity toward various adsorbates.
- Theoretical Study of Ni Adsorption on Single-Walled Boron Nitride Nanotubes with Intrinsic Defects
- Ab Initio Study of Hydrogen Interaction with Defective BC2N Nanotubes
- Adsorption of hydrogen on novel Pt-doped BN nanotube : A density functional theory study
- Computational studies on hydrogen storage in aluminum nitride nanowires/tubes
- Oxygen dissociation on nitrogen-doped single wall nanotube: A first-principles study
- Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.
- A theoretical study of silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide
- Hydrogen sorption in defective hexagonal BN sheets and BN nanotubes
- Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes.
- Decomposition of nitrous oxide on carbon nanotubes.
- Vibrational characteristics of defective single walled BN nanotube based nanomechanical mass sensors: single atom vacancies and divacancies
- Hydrogen interaction with native defects in SiC nanotubes
- Encapsulation of fluoroethanols in pristine and Stone–Wales defect boron nitride nanotube – A DFT study
Related papers
- Assessment and comparison of different catalytic coupling exothermic and endothermic reactions: A review
- Chemical transport reactions in gases and some remarks concerning melts and fluid phases
- Analysis of a two-stage competitive endothermic-exothermic reaction scheme
- Periodic operation of asymmetric bidirectional fixed-bed reactors: energy efficiency
- A novel reverse flow reactor coupling endothermic and exothermic reactions. Part II: sequential reactor configuration for reversible endothermic reactions
- An investigation of catalytic plate reactors by means of parametric sensitivity analysis
- Coupling exothermic and endothermic reactions in adiabatic reactors
- Non-isothermal two-membrane reactors for reversible gas phase reactions
- THERMO DECOMPOSITION BEHAVIOR OF TYPICAL BLOWING AGENTS OF ENDOTHERMIC EXOTHERMIC AND ENDO EXOTHERMIC