Cui Hao, Zhang Xiaoxing, Zhang Jun, Ali Mehmood Muhammad
State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China.
School of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
ACS Omega. 2018 Dec 7;3(12):16892-16898. doi: 10.1021/acsomega.8b02578. eCollection 2018 Dec 31.
Using a first-principles theory, the structural and electronic behaviors of noble metal atom (Rh, Pd, and Pt)-decorated N-CNTs were investigated. Meanwhile, the adsorption behavior of CO and CH molecules onto Rh-, Pd-, and Pt-decorated N-CNTs was studied as well to exploit their potential applications. Results indicate that noble metal atoms are likely to be adsorbed on the N center of pyridine-like N-CNTs under electrophilic attack. Moreover, the noble metal-embedded N 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 detection with good sensitivity and recovery behavior.
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-CNTs的结构和电子行为。同时，还研究了CO和CH分子在Rh-、Pd-和Pt修饰的N-CNTs上的吸附行为，以探索它们的潜在应用。结果表明，在亲电攻击下，贵金属原子可能吸附在吡啶类N-CNTs的N中心上。此外，与贵金属嵌入表面相比，由于我们提出的构型中化学活性和电子迁移率的提高，贵金属嵌入的N基团将为CNTs提供增强的气体吸附性能。本报告中的发现将有助于开发一种具有优异吸附能力的CO清除吸附剂和一种具有良好灵敏度和恢复行为的CH检测传感器。
