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

被引：17

作者：

Cui, Hao ^{[1
,2
]}

Zhang, Xiaoxing ^{[1
,3
]}

Zhang, Jun ^{[1
]}

Mehmood, Muhammad Ali ^{[1
]}

机构：

[1] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China

[2] Georgia Inst Technol, Sch Elect & Comp Engn, Atlanta, GA 30332 USA

[3] Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China

来源：

ACS OMEGA | 2018年 / 3卷 / 12期

关键词：

GRAPHENE HYBRID NANOCOMPOSITE; NITROGEN-DOPED GRAPHENE; CARBON NANOTUBES; GAS SENSOR; SINGLE; DFT; AU; FABRICATION; RH; AG;

D O I：

10.1021/acsomega.8b02578

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 CH4 molecules onto Rh-, Pd-, and Ptdecorated 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 CH4 detection with good sensitivity and recovery behavior.

引用

页码：16892 / 16898

页数：7