First principles study on modification of Ni composite SWCNT material system for gas adsorption

Abstract

Single wall Carbon nanotubes (SWCNT) have been extensively researched and discussed due to its unique nanostructure and electrical properties. Meanwhile, the composite of transitional magnetic elements has a unique effect on the properties of materials. In this paper, density functional theory (DFT) is used to study compound of magnetic element Ni with SWCNT (Ni-SWCNT). The calculated results of Ni-SWCNT possess selective adsorption interactions with reducing gases such as H2 and CH4 compared without composited systems, and has a great change in electric conductivity after adsorption reducing gases. Through analysis, the reason of such excellent performance is spin-polarized nonlocal electrons of the magnetic element Ni atom transferred to SWCNT and paired with electrons of the reducing gas to form a stable system. Therefore, the Ni-SWCNT material system has great research potential for sensitive detection of dangerous reducing gases and high-efficiency catalytic materials, and is worthy of further confirmation by experimental research. This article reveals the mechanism of magnetic transition elements modification SWCNT and provides a theoretical basis for compound and modification of materials with magnetic elements.