Proceedings of the 2016 4th International Conference on Electrical & Electronics Engineering and Computer Science (ICEEECS 2016)

Optimal Adsorption Site of Periodical Metal Surface Based on Global Search of Genetic Algorithm

Authors
Jingjing Zhang
Corresponding Author
Jingjing Zhang
Available Online December 2016.
DOI
https://doi.org/10.2991/iceeecs-16.2016.200How to use a DOI?
Keywords
Genetic Algorithm, Global Search, Periodical Metal Surface, Optimal Adsorption Site
Abstract
When using the chemical calculation method to study the adsorption, we should firstly find the preferential adsorption site of the catalyst surface. But at present, we often place the reactants in the typical adsorption sites, such as bridge position, vacancy and vertex position, to find the minimum energy point of the system according to the DFT structure optimization. The lack of study on atypical adsorption sites leads to the lack of other preferential adsorption sites. Therefore, we need to explore the potential adsorption sites on the periodic metal surfaces using global search method. The calculation operation of this paper involves the single point energy and structure optimization. The single point energy measures the size of the total energy of the system. The low the total energy of the system, the more stable adsorption is. The structural optimization is to change the structure to the most stable point by adjusting the coordinates of the atoms. In other words, the structural optimization is to find the most stable geometry. Structural optimization is used to calculate the configuration, which is the lowest energy structure and corresponds to the position of the optimal adsorption site. In addition, this paper also introduces the orbital analysis to verify the molecular structure of thiophene. We use the HOMO-LOMO Channel analysis to confirm whether there is conjugate in thiophene. Conjugate is a criterion for judging whether thiophene molecules are dissociated or adsorbed.
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Proceedings
2016 4th International Conference on Electrical & Electronics Engineering and Computer Science (ICEEECS 2016)
Part of series
Advances in Computer Science Research
Publication Date
December 2016
ISBN
978-94-6252-265-7
ISSN
2352-538X
DOI
https://doi.org/10.2991/iceeecs-16.2016.200How to use a DOI?
Open Access
This is an open access article distributed under the CC BY-NC license.

Cite this article

TY  - CONF
AU  - Jingjing Zhang
PY  - 2016/12
DA  - 2016/12
TI  - Optimal Adsorption Site of Periodical Metal Surface Based on Global Search of Genetic Algorithm
BT  - 2016 4th International Conference on Electrical & Electronics Engineering and Computer Science (ICEEECS 2016)
PB  - Atlantis Press
SN  - 2352-538X
UR  - https://doi.org/10.2991/iceeecs-16.2016.200
DO  - https://doi.org/10.2991/iceeecs-16.2016.200
ID  - Zhang2016/12
ER  -