Rh-doped carbon nanotubes as a superior media for the adsorption of O2 and O3 molecules: a density functional theory study

• 발행기관: 한국탄소학회
• 저자명: Hao Cui Xiaoxing Zhang Qiang Yao Yulong Miao Ju Tang
• 간행물 정보: 『Carbon Letters』 제28권, 55~59쪽, 전체 5쪽
• 주제분류: 자연과학 > 자연과학일반
• 파일형태: PDF
• 발행일자: 2018.10.31

영문 초록

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of O2 and O3 onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially O3 molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.

목차

1. Introduction

2. Computational Details

3. Results and Discussion

4. Conclusions

키워드

Rh-doped carbon nanotubes adsorption density functional theory method