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

DOI

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.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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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  - Proceedings of the 2016 4th International Conference on Electrical & Electronics Engineering and Computer Science (ICEEECS 2016)
PB  - Atlantis Press
SP  - 1036
EP  - 1040
SN  - 2352-538X
UR  - https://doi.org/10.2991/iceeecs-16.2016.200
DO  - 10.2991/iceeecs-16.2016.200
ID  - Zhang2016/12
ER  -