Ni和Rh掺杂BN片储氢性能的第一性原理研究
First-principles study of hydrogen storage over Ni and Rh doped BN sheets
摘要：
用第一性原理方法研究了氢分子在镍、铑掺杂六方氮化硼（BN）片上的吸附。Ni原子最稳定的位置是氮原子的顶面，而Rh原子在六方BN片层上有一个中空的位置。第一个氢分子解离吸附在Rh原子上，并以分子形式吸附在Ni掺杂的BN片上。Ni和Rh原子都能够化学吸收多达三个氢分子，并且金属原子到BN片的距离随着氢分子数量的增加而增加。最后，我们的计算提供了解释的性质的金属原子和氢分子之间的键合，这是由于杂化的金属d轨道与氢的s轨道。这些计算结果有助于理解掺杂金属与BN片之间的相互作用以及它们与氢分子的相互作用。
英文摘要：
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms deservers a hollow site over the hexagonal BN sheet. The first hydrogen molecule was absorbed dissociatively over Rh atom, and molecularly on Ni doped BN sheet. Both Ni and Rh atoms are capable to absorb up to three hydrogen molecules chemically and the metal atom to BN sheet distance increases with the increase in the number of hydrogen molecules. Finally, our calculations offer explanation for the nature of bonding between the metal atom and the hydrogen molecules, which is due to the hybridization of metal d orbital with the hydrogen s orbital. These calculation results can be useful to understand the nature of interaction between the doped metal and the BN sheet, and their interaction with the hydrogen molecules.
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