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Volume 5, Issue 3
Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study

Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che & Kun Yang

DOI: 10.4208/cicc.2017.v5.n3.3

Commun. Comput. Chem., 5 (2017), pp. 78-85.

Published online: 2018-10

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  • Abstract

Based on density functional theory (DFT), the adsorption of atomic and molecular hydrogen and nitrogen on pyrite ${\rm FeS}_2 $ (100) surface was studied. Both atomic ${\rm N}$ and ${\rm N}_2$ molecule prefer to adsorb on the top Fe site. The adsorption of atomic ${\rm N}$ on the surface of ${\rm FeS}_2$ (100) is more stable than ${\rm N}_2.$ Adsorption energy calculation shows that the adsorption stability weakens with the increase of the ${\rm N}$ atom coverage. Hydrogen adsorption differs quite a lot with that of nitrogen adsorption. It is found that atomic ${\rm H}$ could stably adsorbs on ${\rm FeS}_2$ (100) surface at the top Fe site, while ${\rm H}_2$ molecule is quite difficult to adsorb on pyrite ${\rm FeS}_2$ (100) surfaces. The adsorption stability of atomic hydrogen sharply weakens as the ${\rm H}$ coverage increases.

  • Keywords

${\rm FeS}_2$, DFT study, Adsorption, Hydrogen, Nitrogen.

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COPYRIGHT: © Global Science Press

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@Article{CiCC-5-78, author = {Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che and Kun Yang}, title = {Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study}, journal = {Communications in Computational Chemistry}, year = {2018}, volume = {5}, number = {3}, pages = {78--85}, abstract = {

Based on density functional theory (DFT), the adsorption of atomic and molecular hydrogen and nitrogen on pyrite ${\rm FeS}_2 $ (100) surface was studied. Both atomic ${\rm N}$ and ${\rm N}_2$ molecule prefer to adsorb on the top Fe site. The adsorption of atomic ${\rm N}$ on the surface of ${\rm FeS}_2$ (100) is more stable than ${\rm N}_2.$ Adsorption energy calculation shows that the adsorption stability weakens with the increase of the ${\rm N}$ atom coverage. Hydrogen adsorption differs quite a lot with that of nitrogen adsorption. It is found that atomic ${\rm H}$ could stably adsorbs on ${\rm FeS}_2$ (100) surface at the top Fe site, while ${\rm H}_2$ molecule is quite difficult to adsorb on pyrite ${\rm FeS}_2$ (100) surfaces. The adsorption stability of atomic hydrogen sharply weakens as the ${\rm H}$ coverage increases.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2017.v5.n3.3 }, url = {http://global-sci.org/intro/article_detail/cicc/12746.html} }
TY - JOUR T1 - Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study AU - Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che & Kun Yang JO - Communications in Computational Chemistry VL - 3 SP - 78 EP - 85 PY - 2018 DA - 2018/10 SN - 5 DO - http://doi.org/10.4208/cicc.2017.v5.n3.3 UR - https://global-sci.org/intro/article_detail/cicc/12746.html KW - ${\rm FeS}_2$, DFT study, Adsorption, Hydrogen, Nitrogen. AB -

Based on density functional theory (DFT), the adsorption of atomic and molecular hydrogen and nitrogen on pyrite ${\rm FeS}_2 $ (100) surface was studied. Both atomic ${\rm N}$ and ${\rm N}_2$ molecule prefer to adsorb on the top Fe site. The adsorption of atomic ${\rm N}$ on the surface of ${\rm FeS}_2$ (100) is more stable than ${\rm N}_2.$ Adsorption energy calculation shows that the adsorption stability weakens with the increase of the ${\rm N}$ atom coverage. Hydrogen adsorption differs quite a lot with that of nitrogen adsorption. It is found that atomic ${\rm H}$ could stably adsorbs on ${\rm FeS}_2$ (100) surface at the top Fe site, while ${\rm H}_2$ molecule is quite difficult to adsorb on pyrite ${\rm FeS}_2$ (100) surfaces. The adsorption stability of atomic hydrogen sharply weakens as the ${\rm H}$ coverage increases.

Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che and Kun Yang. (2018). Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study. Communications in Computational Chemistry. 5 (3). 78-85. doi:10.4208/cicc.2017.v5.n3.3
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