Substrate-Adatom Interface Engineering of Transition Metal Decorated Boron-Doped Graphene Sheet for Enhanced Adsorption of Xe and Kr – A Systematic Ab initio Study,Advanced Theory and Simulations

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Substrate-Adatom Interface Engineering of Transition Metal Decorated Boron-Doped Graphene Sheet for Enhanced Adsorption of Xe and Kr – A Systematic Ab initio Study
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-08-08 , DOI: 10.1002/adts.202100187
Anees Pazhedath ₁

Affiliation

Efficient adsorption and segregation of Xe and Kr gases are of high importance in commercial and 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 and 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 that of the pristine BDG and twice that of the conventional metallic substrates. TM-decoration alters the charge distribution at the substrate-adatom interface, which brings a considerable change in the polarization and induced dipole moment of adatom, leading to significant improvement in the

E_{ads}

. Partial density of states analysis shows a splitting and significant interaction of Xe-p with TM-d orbitals near the Fermi level of Fe, Ni, and Cu decorated systems, unveiling 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 deteriorates the

E_{ads}

of Xe and Kr. Thus, for experimental realization, a BDG sheet with uniformly dispersed fine Cu particles is proposed as a substrate.

中文翻译：

用于增强 Xe 和 Kr 吸附的过渡金属装饰的掺硼石墨烯片的基底-吸附原子界面工程——系统的从头算研究

Xe 和 Kr 气体的有效吸附和分离在商业和核工业中非常重要。系统的 ab initio 计算表明，过渡金属 (TM) 装饰的掺硼石墨烯 (BDG-TM) 片可以作为吸附捕获 Xe 和 Kr（吸附原子）的有效基材。吸附能显着提高