First-principles study of Ti-doped sodium alanate surfaces

Íñiguez, Jorge; Yildirim, Taner
March 2005
Applied Physics Letters;3/7/2005, Vol. 86 Issue 10, p103109
Academic Journal
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH4), which allows one to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely product of the Ti doping is the formation of H-rich TiAln(n>1) compounds on the surface, and hint at the mechanism by which Ti enhances the reaction kinetics of NaAlH4.


Related Articles

  • SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion — A direct ab initio molecular dynamics (MD) study. Tachikawa, Hiroto // Canadian Journal of Chemistry;Sep2005, Vol. 83 Issue 9, p1597 

    Direct ab initio molecular dynamics (MD) calculations have been carried out for the reaction of cyclopropenyl chloride with halide ion (F–) (F– + (CH)3Cl → F(CH)3 + Cl–) in gas phase. Both SN2 and SN2′ channels were found as product channels. These channels are...

  • Shockley partial dislocations to twin: Another formation mechanism and generic driving force. Wang, Jian; Huang, Hanchen // Applied Physics Letters;12/13/2004, Vol. 85 Issue 24, p5983 

    We report a mechanism of twin formation from two Shockley partial dislocations on non-neighboring glide planes. Further, we correlate the driving force of twin nucleation with the local stress of large magnitude. Using the embedded atom method potential for atomic interactions, our molecular...

  • The equilibrium properties and folding kinetics of an all-atom [formula] model of the Trp-cage. Linhananta, Apichart; Boer, Jesse; MacKay, Ian // Journal of Chemical Physics;3/15/2005, Vol. 122 Issue 11, p114901 

    The ultrafast-folding 20-residue Trp-cage protein is quickly becoming a new benchmark for molecular dynamics studies. Already several all-atom simulations have probed its equilibrium and kinetic properties. In this work an all-atom G‾ model is used to accurately represent the side-chain...

  • Extended study of molecular dynamics simulation of homogeneous vapor-liquid nucleation of water. Matsubara, Hiroki; Koishi, Takahiro; Ebisuzaki, Toshikazu; Yasuoka, Kenji // Journal of Chemical Physics;12/7/2007, Vol. 127 Issue 21, p214507 

    Using the simple point charge/extended water model, we performed molecular dynamics simulations of homogeneous vapor-liquid nucleation at various values of temperature T and supersaturation S, from which the nucleation rate J, critical nucleus size n*, and the cluster formation free energy...

  • Static and dynamic descriptions of bond breaking/formation: A complementary view? Joubert, Laurent; Adamo, Carlo // Journal of Chemical Physics;12/1/2005, Vol. 123 Issue 21, p211103 

    Ab initio molecular-dynamic simulations using density-functional theory and the recent atom-centered density-matrix propagation (ADMP) method were used to study the bond breaking and formation for a case-study substitution nucleophilic bimolecular reaction, namely, the Walden inversion. Using...

  • Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins. Meenal Gupta; Anil Madan // Journal of Molecular Modeling;Jan2007, Vol. 13 Issue 1, p137 

    AbstractThe relationship ofWiener’s topochemical index—a distance based topochemical index,molecular connectivity topochemical index—an adjacency based topochemical index andeccentric connectivity topochemical index—an adjacency-cum-distance based topochemical index...

  • Mode coupling behavior of a Lennard-Jones binary mixture: A comparison between bulk and confined phases. Attili, A.; Gallo, P.; Rovere, M. // Journal of Chemical Physics;11/1/2005, Vol. 123 Issue 17, p174510 

    We present a quantitative comparison at equivalent thermodynamical conditions of bulk and confined dynamical properties of a Lennard-Jones binary mixture upon supercooling. Both systems had been previously found to display a behavior in agreement with the mode coupling theory of the evolution of...

  • An efficient sampling algorithm for variational Monte Carlo. Scemama, Anthony; Lelièvre, Tony; Stoltz, Gabriel; Cancès, Eric; Caffarel, Michel // Journal of Chemical Physics;9/21/2006, Vol. 125 Issue 11, p114105 

    We propose a new algorithm for sampling the N-body density ¦Ψ(R) ¦²/∫R3N¦Ψ¦:² in the variational Monte Carlo framework. This algorithm is based upon a modified Ricci-Ciccotti discretization of the Langevin dynamics in the phase space (R,P) improved by a...

  • Molecular dynamics simulation of ionic conductors: perspectives and limitations. Zahn, Dirk // Journal of Molecular Modeling;Jul2011, Vol. 17 Issue 7, p1531 

    Concepts of modeling ion conductors by means of molecular dynamics simulations are outlined and exemplified by a small series of applications. Computational studies offer atomic level of detail insights into ionic mobility and thus help to rationalize experimental findings in particular for...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics