پديدآورندگان :
Roshan Sima Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran , Reisi-Vanani Adel areisi@kashanu.ac.ir Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran , Roshan Simin Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran
چكيده فارسي :
The use of hydrogen as a clean alternative to fossil fuels needs to overcome storage problems. In this study, we investigated the H2 adsorption behavior on pristine and Sc decorated β12-borophene, using DFT calculations. The results show that borophene decorated with Sc atom, can obliquely adsorb H2 on B-B bonds with adsorption energy of -0.410 eV, while this value for H2 on pristine borophene is - 0.164 eV. Electrical conductivity and lack of magnetic properties are seen in DOS diagrams. Therefore, structural modification of borophene with Sc atom can greatly increase H2 adsorption energy.
