Rh-doped carbon nanotubes as a superior media for the adsorption of O2 and O3 molecules: a density functional theory study
관리자2018-11-06조회 3988
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.
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