A DFT study on the molecular hydrogen (H2) storage on Sc-decorated B36 nanosheet
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 368
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شناسه ملی سند علمی:
ISPTC20_131
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
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.
کلیدواژه ها:
نویسندگان
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