Calcium adsorption on silicon carbide nanotube for hydrogen storage application: A first principles study

Authors

Jessiel Siaron Gueriba ⋅ PH Department of Physics, De La Salle University
Allan Abraham Bustria Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Melanie David ⋅ PH Department of Physics, De La Salle University
Nelson Arboleda ⋅ PH Department of Physics, De La Salle University
Hideaki Kasai ⋅ JP Institute of Industrial Science, The University of Tokyo

Abstract

A first principles study on calcium adsorption on silicon carbide nanotube (SiCNT) was investigated using density functional theory. Results show that calcium prefers to adsorb on the hollow site of the nanotube with a binding energy of -2.84 eV. This strong binding energy is attributed to the significant charge transfer of 1.45e from the calcium decoration to SiCNT leaving the calcium adsorbate in its cationic state which may induce charge polarization to hydrogen molecules. The adsorption of calcium on the wall of the nanotube resulted to the existence of an occupied d state which may interact with hydrogen molecules in the same way as transition metal decorations.

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Issue

2015: Proceedings of the 33rd Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP-2015-1B-02

Section

Condensed Matter Physics and Materials Science

Published

2015-06-03

How to Cite

[1]

JS Gueriba, AAB Padama, M David, N Arboleda, and H Kasai, Calcium adsorption on silicon carbide nanotube for hydrogen storage application: A first principles study, Proceedings of the Samahang Pisika ng Pilipinas 33, SPP-2015-1B-02 (2015). URL: https://proceedings.spp-online.org/article/view/1091.