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

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Interaction of CO and CH4 Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N3-CNTs: A First-Principles Study
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-07 00:00:00 , DOI: 10.1021/acsomega.8b02578
Hao Cui _{1,

2} , Xiaoxing Zhang _{1,

3} , Jun Zhang ₁ , Muhammad Ali Mehmood ₁

Affiliation

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.

中文翻译：

CO 和 CH4 吸附与贵金属（Rh、Pd 和 Pt）修饰的 N3-CNT 的相互作用：第一性原理研究

利用第一性原理理论，研究了贵金属原子（Rh、Pd和Pt）修饰的N _{3 -CNT的结构和电子行为。}_{同时，还研究了CO和CH 4}分子在Rh、Pd和Pt修饰的N ₃ -CNT上的吸附行为，以开发其潜在的应用。结果表明，在亲电攻击下，贵金属原子很可能吸附在类吡啶N _{3 -CNT的N}₃中心上。此外，由于我们提出的结构中化学活性和电子迁移率的提高，与贵金属嵌入的表面相比，贵金属嵌入的N _{3基团将为CNT提供增强的气体吸附性能。}本报告中的研究结果将有利于开发一种可能的具有优异吸附能力的 CO 清除吸附剂，以及一种具有良好灵敏度和恢复性能的用于 CH ₄检测的传感器。

更新日期：2018-12-07

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