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- 저자 : Karton, Amir (검색결과 1 건)
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Alhameedi, Khidhir,Hussain, Tanveer,Bae, Hyeonhu,Jayatilaka, Dylan,Lee, Hoonkyung,Karton, Amir Elsevier 2019 Carbon Vol.152 No.-
<P><B>Abstract</B></P> <P>Inspired by the promise of hydrogen (H<SUB>2</SUB>) as a clean alternate to the existing energy sources, we have employed spin-polarized density functional theory calculations on a recently designed two-dimensional <SUB> C 4 </SUB> N monolayer as a promising <SUB> H 2 </SUB> storage material. By means of first principles DFT calculations, we have comprehensively studied the geometric and electronic properties of pristine, defected and metal-doped <SUB> C 4 </SUB> N nanosheets and further explored their <SUB> H 2 </SUB> storage properties. We found that light metal dopants such as Li, Na, K, Mg, and Ca bind strongly to defects on a <SUB> C 4 </SUB> N nanosheet with binding energies of 3–4 eV per dopant. These binding energies are sufficiently strong to surpass metal clustering. Thermal stability of the metal-doped <SUB> C 4 </SUB> N nanosheets has been further verified by means of ab initio molecular dynamics simulations. The bonding nature of the metal dopants with the <SUB> C 4 </SUB> N nanosheet has been studied through Bader analysis and Roby-Gould methods and the electronic properties were studied through density of states. We found that each dopant in the metal-doped <SUB> C 4 </SUB> N nanosheet can bind up to five <SUB> H 2 </SUB> molecules with adsorption energies ranging between 0.15 and 0.60 eV/ <SUB> H 2 </SUB> , which results in optimal <SUB> H 2 </SUB> storage capacities. Finally, we employed thermodynamic analysis to investigate the <SUB> H 2 </SUB> adsorption/desorption mechanism under practical operating conditions.</P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
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