Hydrogen adsorption on single-walled carbon nanotube arrays by a combination of classical potential and density functional theory

Article Abstract:

The adsorption of hydrogen both on square-packed single-walled carbon nanotube (SWCNT) arrays and on isolated nantoubes was investigated by a combination of a classical potential and density functional theory (DFT) method. DFT calculations indicated that the excess gravimetric storage capacity of exohedral adsorption of hydrogen on SWCNT array is as muchas 30%of that of endohedral adsorption when the van der walls( VDW ) gap was fixed at 0.335 nm.

Nanotubes

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Adsorption of water on the TiO2 (rutile) (110) surface: a comparison of periodic and embedded cluster calculations

Article Abstract:

The periodic density functional theory (DFT) based on plane waves (PW) and Hartree-Fock (HF) based on the linear combination of atomic orbitals (LCAO) calculations, using the slabs separated by vacuum gaps, were carried out to model the H2O-TiO2 (rutile) (110) interface. The role of H-bond formation on the adsorption energies and structures is discussed.

Atomic orbitals

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Dissociative adsorption of water on Ge(100)-(2x1): first-principles theory

Article Abstract:

A description of the first-principles study of the dissociative adsorption of water on Ge(100)-(2x1) is given, on the basis of density functional theory with a cluster model of the surface. A frontier orbital is used to identify the interactions that determine the transition state energy and underlie the difference between reactivity on Si and Ge .

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