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本文采用密度泛函理论(DFT)中的局域密度近似(LDA)方法对硼(B)掺杂富勒烯(C_(35)B)储氢问题在前人的基础上做了进一步研究,结果表明被C_(35)B吸附的氢分子很容易解离,经历从物理吸附到化学吸附的转变,并且发现解离产物C_(34)BHCH有分子内氢转移反应发生,这时B原子仍能与氢分子有很强的相互作用,最终导致B位置以及与B最邻近的三个C原子上都有氢原子吸附.并利用过渡态理论从热力学上分析了这种反应的发生趋势.
In this paper, the hydrogen storage of boron (B) -doped fullerene (C_ (35) B) has been further studied by the local density approximation (LDA) method in density functional theory (DFT) The results show that the hydrogen molecules adsorbed by C_ (35) B are easily dissociated, undergo the transition from physical adsorption to chemisorption, and the intramolecular hydrogen transfer reaction of the dissociated product C_ (34) BHCH is found. At this time, Can strongly interact with hydrogen molecules, finally resulting in the hydrogen atoms being adsorbed on the B site and the three C atoms adjacent to B. The trend of this reaction is also analyzed thermodynamically by using the transition state theory.