PHYSISORPTION TO CHEMISORPTION TRANSFORMATION OF A H2 MOLECULE ON B-DOPED FULLERENE C59B-Reference-Cited by-同舟云学术

PHYSISORPTION TO CHEMISORPTION TRANSFORMATION OF A H2 MOLECULE ON B-DOPED FULLERENE C59B

Published:2011-12 Issue:06 Volume:10 Page:839-847
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

TIAN CHUANJIN¹²,ZHAO WENYAN¹²,WANG ZHIGANG¹,JIN MINGXING¹

Affiliation:

1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130012, P. R. China

2. School of Material Science and Engineering, Jingdezhen Ceramic Institute, Jingdezhen 333001, P. R. China

Abstract

By first principle calculations we have explored the minimum energy path of H2 molecule dissociating on the C59B which is a system as stable as C60 . Our results show that the transformation process from physisorption state (also called nondissociation adsorption state) to the chemisorption state of the H2 molecule on the C59B surface should cross a transition state. However, the energy barrier of this reaction is very low. Therefore, the dynamics stability of the physisorption state is not high.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633611006840

Reference38 articles.

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