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

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.