شماره ركورد كنفرانس :
5328
عنوان مقاله :
Computational study of the synergistic effect of N, S atoms co-doping into monolayer graphdiyne nanosheet on hydrogen adsorption and storage
پديدآورندگان :
Dehkhodaei Monireh Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran , Reisi-Vanani Adel areisi@kashanu.ac.ir Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran
كليدواژه :
.Graphdiyne , N , S co , doping , Charge injection , Hydrogen storage , DFT , D3 calculation
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this work, the ability of adsorption and storage of the hydrogen by co-doped graphdiyne nanosheet with nitrogen and sulfur atoms under different positive and negative charges injection was investigated. For this aim, the first- principles calculations using the DFT-D3 method were used to evaluate the adsorption capacity by this structure.
