论文标题
用过渡金属（Fe，Ni，Cu和Zn）装饰的硼掺杂石墨烯薄片上XE和KR的吸附增强
Enhanced adsorption of Xe and Kr on boron doped graphene sheet decorated with transition metals (Fe, Ni, Cu and Zn)
论文作者
论文摘要
在商业和核行业中，Xe＆Krs气体的有效吸附和分离至关重要。从头开始计算系统表明，过渡金属（TM）装饰的硼掺杂石墨烯（BDG-TM）表可以充当有效的底物，以吸附Xe＆kr（Adatoms）。在BDG-TM底物上获得了吸附能（E_ADS）的大量增强，并且随着BDG-CU> BDG-NI> BDG-FE> BDG-ZN的变化。改进大约是原始BDG的四倍，是常规金属底物的两倍。 BADAR电荷分析和电荷密度差图设想，TM装饰改变了基板 - 阿丁氏素体界面的电荷分布，这又带来了ADATOM极化的巨大变化，从而导致E_ADS的显着改善。 ADATOM的极化变化与电荷传递过程相互联系，并且通过在吸附时计算其有效电荷来测量它。遵循相同的E_AD序列，因此相互证实。后来，状态分析的部分密度表明，XE-P与Fermi水平，Ni和Cu装饰系统的TM-D轨道的XE-P分裂和强杂交揭示了强烈的吸附。此外，使用第一个基于原理的遗传算法分析了Cu原子聚类和Cu原子对E_ADS的影响，该算法揭示了Cu原子的聚类会使Xe＆Kr的E_ADS恶化。因此，为了实现实验，提出了具有均匀分散的细Cu颗粒的BDG纸作为底物。
Efficient adsorption and segregation of Xe & Kr gases is of high importance in commercial as well as nuclear industries. Systematic ab initio calculations reveal that transition metal (TM) decorated boron doped graphene (BDG-TM) sheet can act as an efficient substrate for adsorptive capture of Xe & Kr (adatoms). Substantial enhancement in the adsorption energy (E_ads) is obtained on BDG-TM substrates and it varies as BDG-Cu > BDG-Ni > BDG-Fe > BDG-Zn. The improvement is approximately four times of the pristine BDG and twice that of the conventional metallic substrates. Badar charge analysis and charge density difference maps envisage that, the TM decoration alters the charge distribution at substrate-adatom interface, which in turn brings a considerable change in the polarization of adatom, leads to significant improvement in the E_ads. The change in polarization of adatoms is interlinked with charge transfer process and it has been gauged by computing their effective charges upon adsorption; which follows the same sequence of E_ads and hence corroborated each other. Later, the partial density of states analysis shows a splitting and strong hybridization of Xe-p with TM-d orbitals near the Fermi level of Fe, Ni and Cu decorated systems, unveils a strong adsorption. Further, the effect of clustering and dispersion of Cu atoms on E_ads are analyzed using a first principle based genetic algorithm, which reveals that clustering of Cu atoms deteriorate the E_ads of Xe & Kr. Thus for experimental realization, BDG sheet with uniformly dispersed fine Cu particles is proposed as a substrate.
