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CARBONLETT, vol. 28, no. 1, pp.55-59, 2018

DOI: http://dx.doi.org/ DOI:10.5714/CL.2018.28.055

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

Hao Cui1, Xiaoxing Zhang1,2,♠, Qiang Yao3, Yulong Miao3, and Ju Tang2

Affiliation: 1State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China
2School of Electrical Engineering, Wuhan University, Wuhan 430072, China
3Chongqing Electric Power Science Academy of State Grid, Chongqing, China

Abstract: 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.

Keyword: Rh-doped carbon nanotubes, adsorption, density functional theory method