TY - JOUR T1 - Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study 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.