A DFT study on the molecular hydrogen (H2) storage on Sc-decorated B36 nanosheet
کد مقاله : 1224-PHYSCHEM20
الهام طهماسبی *1، احسان شاکرزاده2، زینب بیگلری1
1دانشگاه لرستان
2هیئت علمی/دانشگاه شهید چمران
چکیده مقاله:
The hydrogen storage capacity of transition metal Sc atoms decorated porous boron nanosheet B36 is investigated by the density functional method. It is shown that the ScB36 could adsorb up to four H2 molecules. The obtained adsorption energies per H2 molecule are found to be in the range of 0.35-0.55 eV, imply to physisorption adsorption process. Therefore, the results suggest a quasi-molecular adsorption for nH2@ScB36 complexes which introduce this nanostructure as a novel good candidate material for hydrogen storage media. This investigation may evoke one’s attention to the design of novel hydrogen storage media based on boron nanomaterials such as B36.
کلیدواژه ها:
H2 molecule; Storage; Adsorption; DFT calculations; Boron nanostructure
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