Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study.
Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study.
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采用第一性原理密度泛函理论研究了新型Cr掺杂石墨烯纳米片的储氢性能。计算结果表明，一个Cr原子可以成功地掺杂到石墨烯纳米片中，结合能为−4.402 eV。与H2分子远离原始石墨烯纳米片表面不同，构建的Cr掺杂石墨烯纳米片表现出对H2分子的高亲和力，化学吸附能为-0.574 eV。此外，还研究了2 ~ 5个H2分子在Cr掺杂石墨烯纳米片上的吸附。结果发现，有最多的三个H2分子存储在掺杂一个Cr原子的石墨烯纳米片。此外，进一步的计算表明，当石墨烯纳米片掺杂有两个（或三个）Cr原子时，储存的H2分子的数量有效地提高到六个（或九个）。研究表明，Cr掺杂石墨烯纳米片是一种很有前途的储氢材料，通过改变Cr掺杂量可以有效提高其储氢性能。我们的研究表明，石墨烯纳米片基材料的储氢性能可以显着提高通过掺杂Cr原子。
The hydrogen storage performances of novel graphene nanoflakes doped with Cr atoms were systematically investigated using first-principles density functional theory. The calculated results showed that one Cr atom could be successfully doped into the graphene nanoflake with a binding energy of −4.402 eV. Different from the H2 molecule moving away from the pristine graphene nanoflake surface, the built Cr-doped graphene nanoflake exhibited a high affinity to the H2 molecule with a chemical adsorption energy of −0.574 eV. Moreover, the adsorptions of two to five H2 molecules on the Cr-doped graphene nanoflake were studied as well. It was found that there were a maximum of three H2 molecules stored on the graphene nanoflake doped with one Cr atom. Also, the further calculations showed that the numbers of the stored H2 molecules were effectively improved to be six (or nine) when the graphene nanoflakes were doped with two (or three) Cr atoms. This research reveals that the graphene nanoflake doped with Cr atom could be a promising material to store H2 molecules and its H2 storage performance could be effectively enhanced through modifying the number of doped Cr atoms. Our study reveals that the H2 storage performance of a graphene nanoflake based material could be significantly enhanced through doping with Cr atoms.
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