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由于碳纳米管(CNT)载铂(Pt)催化剂中,CNT与Pt纳米颗粒间的交互作用弱,导致两者间导电性较差,并且容易引起Pt脱落或团聚。本文采用第一性原理对Pt原子在CNT封闭端部的吸附行为进行了研究,发现B掺杂可以使(5,5)型和(9,0)型CNT与Pt间的平均吸附能分别提高12.7和19.6%,N掺杂可以使(5,5)型和(9,0)型CNT与Pt间的平均吸附能分别提高18.4%和22.4%,并且CNT与Pt间的电荷转移量较管壁吸附也得到了明显提升,同时B、N掺杂使得CNT-Pt体系的稳定性最高可分别提升133.8%和237.3%,说明在CNT端部掺杂B、N可提高CNT载Pt催化剂的性能。
Due to the weak interaction between the CNTs and the Pt nanoparticles in the carbon nanotubes (CNTs) supported platinum (Pt) catalyst, the conductivity between the CNTs and the Pt nanoparticles is poor, and the Pt easily falls off or agglomerates. In this paper, first-principles adsorption of Pt atoms at the CNT-closed ends was studied. It was found that the average adsorption energy of (5, 5) and (9, 0) 12.7 and 19.6%, respectively, and N doping can increase the average adsorption energy of (5,5) and (9,0) CNTs and Pt by 18.4% and 22.4%, respectively. The adsorption of B and N on the surface of CNTs has also been improved obviously. Meanwhile, the stability of CNT-Pt system can be increased by 133.8% and 237.3%, respectively. .