Catalysis Database

Interaction of Hydrogen with Transition Metal An EHMO Study

C.S., Sankaran and R., Vetrivel and Balasubramanian, Viswanathan (1985) Interaction of Hydrogen with Transition Metal An EHMO Study. Advances in Catalysis Science and Technology . pp. 109-119.

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Abstract

The effective use of hydrogen as fuel depends on the possibility of efficient storage and transport. Recently, the storage of hydrogen as metal hydrides has been proved to be technologically viable and relatively a safer method. Different metal systems are being explored for this purpose. In the present investigation, an attempt is made to study the electronic interaction between hydrogen and various transition metals. The interstitial sites in metals are represented by suitable clusters and the hydrogen occupation is represented by placing the hydrogen atom at the centre of these clusters. Extended Huckel Molecular Orbital (EHMO) calculations have been performed on these clusters to know the site preference for hydrogen absorption and the relative strength of bonding of hydrogen to various transition metals. The observed behaviour is reasoned from the calculated energy band structure. To understand the enhanced activity of intermetallic compounds to absorb hydrogen, the interaction of hydrogen with various sites present in FeTi intermetallic compound is also studied.

Item Type:Article
Subjects:Energy Science > QD Chemistry
ID Code:4590
Deposited By: Professor Balasubramanian Viswanathan
Deposited On:16 Jul 2025 02:20
Last Modified:16 Jul 2025 02:28

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