单层
六方氮化硼
材料科学
催化作用
分子
基质(水族馆)
吸附
惰性
氮化硼
密度泛函理论
氮化物
硼
结晶学
化学工程
纳米技术
物理化学
计算化学
图层(电子)
化学
有机化学
石墨烯
工程类
地质学
海洋学
作者
A. H. M. Abdul Wasey,Soubhik Chakrabarty,G. P. Das,Chiranjib Majumder
摘要
The hexagonal boron nitride (h-BN) is traditionally considered to be inert. In sharp contrast to the inert behavior of free-standing hexagonal boron nitride (h-BN), we propose the catalytic property of h-BN monolayer on Ni(111) substrate using first-principles density functional theory investigation. The interaction of O2 molecule with the h-BN/Ni(111) substrate results in nondissociative adsorption of the molecule along with elongation of the O–O bond. This can be considered as the activated state of the O2 molecule. Further interaction of this complex viz O2–h-BN/Ni(111) with an incoming CO molecule leads to the spontaneous formation of CO2. Interestingly, the CO adsorption on the h-BN/Ni(111) substrate was found to be unfavorable, thereby implying the oxidation of CO selectively through Eley–Rideal (ER) mechanism.
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