1. Interaction of CO and CH4 Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N3-CNTs: A First-Principles Study
- Author
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Jun Zhang, Hao Cui, Xiaoxing Zhang, and Muhammad Ali Mehmood
- Subjects
Materials science ,General Chemical Engineering ,Atom (order theory) ,02 engineering and technology ,General Chemistry ,engineering.material ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Article ,0104 chemical sciences ,lcsh:Chemistry ,Adsorption ,lcsh:QD1-999 ,engineering ,Physical chemistry ,Noble metal ,0210 nano-technology - 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.
- Published
- 2018
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