Role of titanium in hydrogen desorption in crystalline sodium alanate | Zendy

C. Moysés Araújo | Zendy; Rajeev Ahuja | Zendy; J. M. Osorio-Guillén | Zendy; P. Jena | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Role of titanium in hydrogen desorption in crystalline sodium alanate

Author(s) -

C. Moysés Araújo,

Rajeev Ahuja,

J. M. Osorio-Guillén,

P. Jena

Publication year - 2005

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.1953882

Subject(s) - hydrogen , hydrogen storage , desorption , titanium , density functional theory , sodium , atom (system on chip) , materials science , inorganic chemistry , chemistry , metallurgy , computational chemistry , adsorption , organic chemistry , computer science , embedded system

The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate (NaAlH4) has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic energies are used as the reference. However, the use of the cohesive energies of Al, Na, and Ti leads to the Al site being the least unfavorable one. Irrespective of whether Ti occupies the Na or the Al site, the energy necessary to remove a hydrogen atom from Ti substituted sodium alanate is significantly lowered from that of the pure alanate. The understanding gained here may help in designing hydrogen storage materials suitable for industrial applications.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research