Density functional theory prediction of p K a for carboxylated single-wall carbon nanotubes and graphene

2017 ◽  
Vol 490 ◽  
pp. 47-54 ◽  
Author(s):  
Hao Li ◽  
Aiping Fu ◽  
Xuyan Xue ◽  
Fengna Guo ◽  
Wenbo Huai ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Functional Theory ◽  
Single Wall Carbon

scholarly journals Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Qianqian Wan ◽  
Yancheng Xu ◽  
Xiaoxing Zhang
Keyword(s):  
Lung Cancer ◽  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Early Stage ◽  
Adsorption Properties ◽  
Single Wall Carbon Nanotubes ◽  
Functional Theory ◽  
Single Wall Carbon

A lot of useful information is contained in the human breath gases, which makes it an effective way to diagnose diseases by detecting the typical breath gases. This work investigated the adsorption of typical lung cancer breath gases: benzene, styrene, isoprene, and 1-hexene onto the surface of intrinsic and Ni-doped single wall carbon nanotubes through density functional theory. Calculation results show that the typical lung cancer breath gases adsorb on intrinsic single wall carbon nanotubes surface by weak physisorption. Besides, the density of states changes little before and after typical lung cancer breath gases adsorption. Compared with single wall carbon nanotubes adsorption, single Ni atom doping significantly improves its adsorption properties to typical lung cancer breath gases by decreasing adsorption distance and increasing adsorption energy and charge transfer. The density of states presents different degrees of variation during the typical lung cancer breath gases adsorption, resulting in the specific change of conductivity of gas sensing material. Based on the different adsorption properties of Ni-SWCNTs to typical lung cancer breath gases, it provides an effective way to build a portable noninvasive portable device used to evaluate and diagnose lung cancer at early stage in time.

Density Functional Theory Calculations of Atomic Hydrogen Adsorption on (3, 3) Single-Wall Carbon Nanotubes with Vacancy Defects

2014 ◽  
Vol 687-691 ◽  
pp. 4315-4318
Author(s):  
Zong Sheng Li
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Hydrogen Atom ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Adsorbed Hydrogen ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Single Wall Carbon

In this paper, we have employed density functional theory (DFT) to investigate the adsorption mechanisms of atomic hydrogens on the sidewalls of (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. All the calculations were performed using the generalized gradient approximation (GGA) with the Perdew, Burke and Ernzerhof (PBE) correlation functional.Our results show that hydrogen atoms can chemically adsorb on the defective nanotube. Bonding energy of per hydrogen atom decreases with the number of adsorbed hydrogen atoms. The hydrogen atoms will enhance the electrical conductivity of the (3, 3) nanotube. Besides one hydrogen atom adsorbing on the nanotube with a vacancy defect (MVD), hydrogen atoms move towards the MVD of the nanotube.

Sign in / Sign up

Export Citation Format

Share Document