CAJ | 학술논문

采用基于密度泛函理论的PBEPBE方法对铂(Pt)掺杂的氮化硼(BN)纳米管进行了理论研究.计算结果表明,Pt原子突出BN纳米管表面,Pt的d轨道暴露到外面,使它更容易和外来分子发生相互作用,提高了纳米管的反应活性.Pt取代掺杂缩小了纳米管的能隙,从而提高BN纳米管的导电性.一氧化碳(CO)在Pt掺杂BN纳米管上的吸附行为表明,2个CO能化学吸附到纳米管表面,更多的CO分子吸附是物理吸附.
채용기우밀도범함이론적PBEPBE방법대박(Pt)참잡적담화붕(BN)납미관진행료이론연구.계산결과표명,Pt원자돌출BN납미관표면,Pt적d궤도폭로도외면,사타경용역화외래분자발생상호작용,제고료납미관적반응활성.Pt취대참잡축소료납미관적능극,종이제고BN납미관적도전성.일양화탄(CO)재Pt참잡BN납미관상적흡부행위표명,2개CO능화학흡부도납미관표면,경다적CO분자흡부시물리흡부.
Novel Pt-substitution doped(5,5) single-walled BN nanotubes (BNNTs) were studied with density functional theory(DFT). The Pt atom protrudes to the exterior of the sidewall of BNNT, thus improves the reactivity of BNNT and favors attack from approaching molecules. The smaller energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital for the Pt-doped BNNTs implies enhanced conductivity with respect to that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards CO molecules. Up to two CO can be chemically adsorbed on the Pt site of BNNT.