شماره ركورد كنفرانس
5328
عنوان مقاله
DFT study of promote hydrogen adsorption by borophene nanostructure decorated with Sc atom
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
تعداد صفحه
2
كليدواژه
Borophene , DFT , H2 Storage
سال انتشار
1400
عنوان كنفرانس
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
زبان مدرك
انگليسي
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.
كشور
ايران
لينک به اين مدرک