含硼、氮掺杂或侧壁空位的铂修饰碳纳米管储氢性能研究
Hydrogen Storage on Platinum-Decorated Carbon Nanotubes with Boron, Nitrogen Dopants or Sidewall Vacancies
摘要：
用第一性原理计算方法研究了氢分子与铂修饰的碳纳米管（CNTs）之间的相互作用.研究了氢分子在四种Pt修饰的碳纳米管上的吸附模式，计算了投影在Pt原子上的偏态密度，揭示了氢分子、掺杂剂和空位数对吸附模式的响应。结果发现，B-，N-掺杂剂或侧壁空位可以调节氢分子和沉积在有缺陷的CNT上的Pt原子之间的结合能，而不减少化学吸附在Pt原子上的氢分子的最大数量。结果表明，在未掺杂的碳纳米管或掺杂了硼、氮的碳纳米管上，第一个H2与Pt原子的结合能很强，因此在这三种情况下，每个Pt原子只能在环境条件下释放第二个H2。然而，当Pt原子沉积在具有侧壁空位的CNT上时，它可以在环境条件下吸附和解吸两个氢分子。
英文摘要：
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen molecules on four types of Pt-decorated CNTs are investigated, and the partial density of states projected on the Pt atom is computed to reveal the response to the number of hydrogen molecules, dopants or vacancies. It is found that the B-, N-dopants or sidewall vacancies can adjust the binding energy between the hydrogen molecules and the Pt atom deposited on the defective CNT, while not reducing the maximum number of hydrogen molecules that are chemically adsorbed on the Pt atom. It is demonstrated that the binding energy of the first H2 and the Pt atom on the pristine CNT or the CNT with the B-, N-dopants is quite strong, so each Pt atom in these three cases can only release the second H2 under ambient conditions. However, when the Pt atom is deposited on the CNT with sidewall vacancies, it can adsorb and desorb two hydrogen molecules under ambient conditions.
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