Molecular and dissociative adsorption of multiple hydrogen molecules on transition metal decorated C60
نویسندگان
چکیده
T. Yildirim,1,* Jorge Íñiguez,2 and S. Ciraci3 1NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA 2Institut de Ciéncia de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra, Barcelona, Spain 3Physics Department, Bilkent University, 06800 Bilkent, Ankara, Turkey Received 3 May 2005; revised manuscript received 23 May 2005; published 6 October 2005
منابع مشابه
Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation
Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...
متن کاملPd-sensitized single vanadium oxide nanowires: highly responsive hydrogen sensing based on the metal-insulator transition.
Exceptionally sensitive hydrogen sensors were produced using Pd-nanoparticle-decorated, single vanadium dioxide nanowires. The high-sensitivity arises from the large downward shift in the insulator to metal transition temperature following the adsorption on and incorporation of atomic hydrogen, produced by dissociative chemisorption on Pd, in the VO(2), producing approximately 1000-fold current...
متن کاملHydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs
The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...
متن کاملTheoretical Study of Hydrogen Storage in Ca-Coated Fullerenes.
First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C60 fullerene decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable. Unlike transition metal atoms that tend to cluster on a fullerene surface, Ca atoms remain isolated even at ...
متن کاملTitanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium.
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H2 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8 wt % hydrogen. These r...
متن کامل