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 N 3 -CNTs were investigated. Meanwhile, the adsorption behavior of CO and CH 4 molecules onto Rh-, Pd-, and Pt-decorated N 3 -CNTs was studied as well to exploit their potential applications. Results indicate that noble metal atoms are likely to be adsorbed on the N 3 center of pyridine-like N 3 -CNTs under electrophilic attack. Moreover, the noble metal-embedded N 3 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 CH 4 detection with good sensitivity and recovery behavior.

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

“…Guo [17] et al proposed Pd, Pt, Ag, and Au decorated InN monolayers for NO 2 sensing applications in order to exploit the potential of transition metal (TM) doped InN monolayers as toxic gas sensors. These findings suggest the InN monolayer is a promising sensing material and the TM-doped surface could be an even more extraordinary candidate for gas detection, as verified in the carbon-based surfaces [18,19] and transition metal dichalcogenides [20]. CO and NO are widely recognized as toxic gases that exert great threat to our living environment and to human health.…”

First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products

“…The k-point sample of the Monkhorst–Pack grid was sampled as 8 × 8 × 1 and 5 × 5 × 1 for electronic structure and geometry optimization calculations, respectively [ 56 ]. The convergence criteria adopted in this study, including the energy tolerance accuracy, maximum force, and maximum displacement, were set as 10 −5 Ha, 2 × 10 −3 Ha/Å, and 5 × 10 −3 Å, respectively [ 57 ]. For static electronic structure calculations, a self-consistent loop energy of 10 −6 Ha, global orbital cutoff radius of 5.0 Å, and smearing of 5 × 10 −3 Ha were applied [ 30 ].…”

Synthesis and characterization of iridium-doped multi-walled carbon nanotubes

“…Boron and nitrogen doping is used to create electrocatalysts for oxygen reduction reactions, hydrogen evolution, biological reactions and gas sensing [3][4][5][6][7][8]. B-doped CNTs show the best sensitivity to ethylene, while N-doped CNTs show the best sensitivity to nitrogen dioxide and carbon monoxide [9][10][11][12][13]. These modifications open up prospects for the use of CNTs in transistors, sensors, solar cells, optoelectronic and thermoelectric devices, charge-storage and fuel-storage devices [14][15][16][17].…”