A DFT study on the molecular hydrogen (H2) storage on Sc-decorated B36 nanosheet
عنوان مقاله: A DFT study on the molecular hydrogen (H2) storage on Sc-decorated B36 nanosheet
شناسه ملی مقاله: ISPTC20_131
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
شناسه ملی مقاله: ISPTC20_131
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
مشخصات نویسندگان مقاله:
E Tahmasebi - Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan, Iran
Z Biglari - Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan, Iran
E Shakerzadeh - Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
خلاصه مقاله:
E Tahmasebi - Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan, Iran
Z Biglari - Chemistry Department, Faculty of Science, Lorestan University, Khorram Abad, Lorestan, Iran
E Shakerzadeh - Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
The hydrogen storage capacity of transition metal Sc atoms decorated porous boron nanosheet B36 isinvestigated by the density functional method. It is shown that the ScB36 could adsorb up to four H2molecules. The obtained adsorption energies per H2 molecule are found to be in the range of0.35-0.55 eV, imply to physisorption adsorption process. Therefore, the results suggest a quasimolecularadsorption for nH2@ScB36 complexes which introduce this nanostructure as a goodcandidate material for hydrogen storage media. This investigation may evoke one’s attention tothe design of novel hydrogen storage media based on boron nanomaterials such as B36.
کلمات کلیدی: H2 molecule; Storage; Adsorption; DFT calculations; Boron nanostructure
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/741865/