TY - JOUR
T1 - Theoretical Investigation of Fe and Al Surface Structure in the Case of H Adsorption using First Principles Calculation
AU - Aisyah, N. D.
AU - Candrasari, D. E.
AU - Stefanus, A.
AU - Madinah, R.
AU - Nisa, R.
AU - Zaidan, A. H.
N1 - Publisher Copyright:
© 2020 Published under licence by IOP Publishing Ltd.
PY - 2020/1/27
Y1 - 2020/1/27
N2 - This study reports the investigation of Fe and Al surface structure in the case of hydrogen adsorption. We vary the surface structure of both molecules based on the Miller index, cell area, and the number of layers. We use the Miller index of (100), (110), and (111). Then we vary the cell area of 2 x 2, 3 x 3, and 4 x 4, and the number of layers from one to four layers. We calculate the adsorption energy of hydrogen interacts to each different surface structure. The results show that four layers is enough to study hydrogen adsorption on Fe and Al surface. Meanwhile, the selection of the cell area is not necessarily considered.
AB - This study reports the investigation of Fe and Al surface structure in the case of hydrogen adsorption. We vary the surface structure of both molecules based on the Miller index, cell area, and the number of layers. We use the Miller index of (100), (110), and (111). Then we vary the cell area of 2 x 2, 3 x 3, and 4 x 4, and the number of layers from one to four layers. We calculate the adsorption energy of hydrogen interacts to each different surface structure. The results show that four layers is enough to study hydrogen adsorption on Fe and Al surface. Meanwhile, the selection of the cell area is not necessarily considered.
UR - http://www.scopus.com/inward/record.url?scp=85079650237&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/1445/1/012007
DO - 10.1088/1742-6596/1445/1/012007
M3 - Conference article
AN - SCOPUS:85079650237
SN - 1742-6588
VL - 1445
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
IS - 1
M1 - 012007
T2 - International Symposium on Nanoscience and Nanotechnology in Life Sciences 2017, ISNNLS 2017
Y2 - 28 November 2017 through 29 November 2017
ER -