Interaction of CO and CH4 Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N3-CNTs: A First-Principles Study.

Abstract

Using a first-principles theory, the structural and electronic behaviors of noble metal atom (Rh, Pd, and Pt)-decorated N3-CNTs were investigated. Meanwhile, the adsorption behavior of CO and CH4 molecules onto Rh-, Pd-, and Pt-decorated N3-CNTs was studied as well to exploit their potential applications. Results indicate that noble metal atoms are likely to be adsorbed on the N3 center of pyridine-like N3-CNTs under electrophilic attack. Moreover, the noble metal-embedded N3 group would provide CNTs with enhanced performance for gas adsorption compared with noble metal-embedded surfaces because of the improvement of chemical activity and electron mobility in our proposed configurations. The findings in this report would be beneficial for exploiting a possible adsorbent for CO scavenging with excellent adsorbing ability and a possible sensor for CH4 detection with good sensitivity and recovery behavior.