A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6,6) single-walled carbon nanotubes

Wang Qingyun; Tong Yongchun; Xu Xinjian

首页> 外文期刊>Structural Chemistry >A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6,6) single-walled carbon nanotubes

【24h】

A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6,6) single-walled carbon nanotubes

机译：原子铂在Be-，B-，N-，O掺杂（6,6）单壁碳纳米管上的结合机理的理论研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

In the present work, density functional theory (DFT) is used to investigate the binding mechanism of atomic platinum on several heteroatom (Be, B, N, and O) doped (6, 6) single-walled carbon nanotubes. The binding abilities in ascending order by dopants are found to be pristine, nitrogen, boron, beryllium, and oxygen. The adsorption mechanisms of Pt on these nanotubes have been discussed based on the adsorption geometries, frontier orbitals, and projected density of states. Due to the unused binding site of the carbon atom created by O-doping, the O-doped CNT presents the strongest binding for atomic Pt. It is found that the degree of s-orbital of the carbon atom involved in the C-Pt bond could reflect the binding strength of Pt on these doped CNT supports.

机译：在当前的工作中，使用密度泛函理论（DFT）来研究原子铂在几种杂原子（Be，B，N和O）掺杂的（6、6）单壁碳纳米管上的结合机理。发现由掺杂剂按升序的结合能力是原始的，氮的，硼的，铍的和氧的。基于吸附几何形状，前沿轨道和预计的态密度，已经讨论了Pt在这些纳米管上的吸附机理。由于通过O掺杂产生的碳原子的未使用的结合位点，O掺杂的CNT对原子Pt的结合最强。发现参与C-Pt键的碳原子的s-轨道度可以反映Pt在这些掺杂的CNT载体上的结合强度。

著录项

来源
《Structural Chemistry》 |2015年第3期|共8页
作者
Wang Qingyun; Tong Yongchun; Xu Xinjian;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Density functional theory; Doped carbon nanotubes; Pt adsorption;

机译：密度泛函理论掺杂碳纳米管铂吸附;

相似文献

外文文献
中文文献
专利

1. A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6,6) single-walled carbon nanotubes [J] . Wang Qingyun, Tong Yongchun, Xu Xinjian Structural Chemistry . 2015,第3期

机译：原子铂在Be-，B-，N-，O掺杂（6,6）单壁碳纳米管上的结合机理的理论研究
2. DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters [J] . Shirvani BB, Beheshtian J, Esrafili MD, Physica, B. Condensed Matter . 2010,第6期

机译：DFT研究NH3在（5,0），（8,0），（5,5）和（6,6）单壁碳纳米管上的吸附。计算的结合能，NMR和NQR参数
3. Theoretical study of atomic chemisorption, on single-walled carbon nanotubes. Application of Anderson-Newns model [J] . Margulis VA, Muryumin EE, Tomilin OB Physica, B. Condensed Matter . 2004,第3a4期

机译：单壁碳纳米管上原子化学吸附的理论研究。 Anderson-Newns模型的应用
4. CARBON MONOXIDE DETECTION AT ROOM TEMPERATURE USING PLATINUM-DECORATED SINGLE-WALLED CARBON NANOTUBES [C] . Winadda Wongwiriyapan, Satoshi Inoue, Tatsuya Ito, International conference on carbon;CARBON 08 . 2008

机译：铂脱碳单壁碳纳米管在室温下检测一氧化碳
5. Theoretical and computational study of mechanical bending behavior of nanostructures: Single-walled carbon nanotubes and silicon (silicon/germanium) nanofilms [D] . Zang, Ji 2007

机译：纳米结构机械弯曲行为的理论与计算研究：单壁碳纳米管和硅（硅/锗）纳米丝
6. A First-Principle Theoretical Study of Mechanical and Electronic Properties in Graphene Single-Walled Carbon Nanotube Junctions [O] . Ning Yang, Daoguo Yang, Liangbiao Chen, 2017

机译：石墨烯单壁碳纳米管结的机械和电子性能的第一性原理研究
7. Experimental and Theoretical Atomic-Resolved EELS Studies on Nitrogen Doped Single-Walled Carbon Nanotubes [O] . Raul Arenal, Katia March, Chris P. Ewels, 2014

机译：氮掺杂单壁碳纳米管的实验和理论原子分辨鳗鱼研究

A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6,6) single-walled carbon nanotubes

摘要

著录项

相似文献

相关主题

期刊订阅