A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies (original) (raw)

Simulation of Adsorption of Gas Molecules on Carbon Nanosensors

Springer Proceedings in Physics, 2019

Owing to their reduced dimensionality, Carbon Nanotubes and Graphene make for ideal candidates to be explored in varied fields of Science and Technology. Our aim was to study the electron transmission properties of CNTs and Graphene for the sensing application. In this work, we have tried to understand the phenomenon of adsorption of different gas molecules on single-walled Carbon Nanotubes (CNTs) and Graphene Nanoribbons (GNRs). We analyzed the resultant change in the conductance of these nanomaterials in the vicinity of gas molecules by way of simulating their I-V characteristics. We have focused on sensing of environmental pollutant NO x and Chemical warfare agent Sarin. The change in properties of CNTs and GNRs due to the interaction between the gas molecules and nanomaterials is studied using Density Functional Theory (DFT). This work would provide us guidance in the development of GNR and CNT based gas sensors.

Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach

Molecules

Phosgene (COCl2), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl2. The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl2 molecule adsorbed spontaneously on the Fullerene or nanocages and endoth...

Study adsorption ability of pure single walled carbon nano tube to detection some toxic gases using DFT calculation

PROCEEDING OF THE 1ST INTERNATIONAL CONFERENCE ON ADVANCED RESEARCH IN PURE AND APPLIED SCIENCE (ICARPAS2021): Third Annual Conference of Al-Muthanna University/College of Science

In this present study Density Function Theory (DFT) method was used to determine geometrical, electronic and adsorption proprieties. In this study assume that 0 eV is ideal adsorption energy because all interaction strength gave positive value. Result show that during interaction of gas molecule with surface of carbon nano tube sence methane (CH4) gas physically grater than carbon dioxide (CO2) and sulfide dihydride (H2S) because interaction energy approximately to ideal zero. Result show that also, resulting from physical adsorption any effect on electronic and geometrical priorities was absence. Molecular orbital and energy gap doesn't effect during adsorption process. Charge transfer show that very small electrons transport between interaction systems.

Recent trends in gas sensing via carbon nanomaterials: outlook and challenges

Nanoscale advances, 2021

The presence of harmful and poisonous gases in the environment can have dangerous effects on human health, and therefore portable, flexible, and highly sensitive gas sensors are in high demand for environmental monitoring, pollution control, and medical diagnosis. Currently, the commercialized sensors are based on metal oxides, which generally operate at high temperatures. Additionally, the desorption of chemisorbed gas molecules is also challenging. Hence, due to the large surface area, high flexibility, and good electrical properties of carbon nanomaterials (CNMs) such as carbon nanotubes, graphene and their derivatives (graphene oxide, reduced graphene oxide, and graphene quantum dots), they are considered to be the most promising chemiresistive sensing materials, where their electrical resistance is affected by their interaction with the analyte. Further, to increase their selectivity, nanocomposites of CNMs with metal oxides, metallic nanoparticles, chalcogenides, and polymers have been studied, which exhibit better sensing capabilities even at room temperature. This review summarizes the state-of-the-art progress in research related to CNMs-based sensors. Moreover, to better understand the analyte adsorption on the surface of CNMs, various sensing mechanisms and dependent sensing parameters are discussed. Further, several existing challenges related to CNMs-based gas sensors are elucidated herein, which can pave the way for future research in this area.

Biosensors based on carbon nanotubes and carbon nano-rings: A DFT study

We investigate the effect of glycoproteins on the optical properties of carbon nanotubes (CNTs) and carbon nanorings (CRNs), using density functional theory (DFT). Long rang correlation interactions are added by introducing van der Waals interaction. Our results show that the electronic and optical properties of both these materials are influenced by glycoprotein, which depends on their chirality and size. DFT can be used to predict the desired chirality and size of these nanomaterials. According to our outcomes, the predicted CNTs and CRNs may be chosen as the best sensitive and suitable candidates to use as bio-sensor materials.

Detection of Toxic Gases with Graphyne Nanotubes: A Density Functional Theory Study

Chemistry Letters, 2015

We have used density functional theory to investigate the possibility of using graphyne nanotubes for the detection of toxic gases such as formaldehyde and hydrogen sulfide. The effect of these gases on the electronic properties of zigzag nanotubes formed based on α-graphyne is studied. The large adsorption distance, small adsorption energy, and small charge transfer indicate physisorption of formaldehyde and hydrogen sulfide on the graphyne nanotubes. It is found a considerable effect on the electronic properties of graphyne nanotubes due to charge transfer from the molecules to the nanotubes. The zigzag α-graphyne nanotubes with semiconducting properties become n-type semiconductors with the adsorption of formaldehyde and hydrogen sulfide. Our results show that the α-graphyne nanotubes are promising materials for the detection of toxic gases.

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Journal of Saudi Chemical Society, 2015

Density functional theory (DFT) calculations are used to study the influence of cyanogen chloride (CNCl) adsorption over the geometrical and electronic properties of single-walled (5, 0), (8, 0), and (10, 0) AlN nanotubes as an adsorbent for adsorbate. It has been found that, the CNCl can be adsorbed on (5, 0), (8, 0), and (10, 0) AlN nanotubes with the energy values of À0.645, À0.493, À0.470 eV, respectively. In addition, the effect of nanotube diameter over the charge transfer between the molecule and nanotube has been studied. Based on the DOS plots, interaction of CNCl over AlN nanotubes has slightly changed the electronic properties of the nanotubes, being insensitive to the adsorption of the CNCl molecule. ª 2015 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Theoretical study of pure/doped (nitrogen and boron) carbon nanotubes for chemical sensing of formaldehyde

SN Applied Sciences, 2020

In recent trends, monitoring and control of air quality have arisen, because there are many organic and inorganic pollutants that harm our air quality, formaldehyde is one of those substances. Therefore, it looks essential to monitor and control the exposure of formaldehyde in living environments. In this paper, we examine the reactivities of pure and doped (boron and nitrogen) single-walled carbon nanotube (3, 3) armchair with formaldehyde (CHOH) molecule via density functional theory (DFT) using Beck three-parameter, Lee-Yang-Parr method and 6-31(d, p) at room temperature. Through DFT we performed the molecular electrostatic potential, NBO analysis, HUMO-LUMO for calculating the electronic properties of the system considered. Based on which nitrogen-doped SWCNT (3, 3) shown high sensitivity to formaldehyde molecule compare to pure-SWCNT (3, 3) and boron-doped SWCNT (3, 3). N-doped SWCNTs are predictable to be a potential candidate for sensing the presence of formaldehyde.

Ab initio study of Ti-doped C 3 N nanosheet as COCl 2 , O 3 , and HCN gas sensor

Computational and Theoretical Chemistry, 2024

In the present study, we designed the pristine C 3 N and Ti-doped C 3 N nanosheets to investigate the geometrical, electrical, and optical properties using density functional theory calculation. The negative value of the cohesive energy of both nanosheets indicates the structures are energetically stable. Ti-doping in C 3 N results in a conductor-to-semiconductor transition with a band gap of 0.15 eV. We studied the adsorption of COCl 2 , O 3 , and HCN gas molecules on the designed structures. The adsorption energy for COCl 2 , O 3 , and HCN gases significantly increased to − 8.63, − 9.80, and − 5.98 eV respectively after Ti-doping. A significant variation in the band gap of Ti-doped C 3 N is observed due to gas adsorption. The complex structures show a high absorption coefficient of over 10 4 cm − 1 in the visible range with a significant red/blue shifting of absorption peaks. The study proves the Ti-doped C 3 N to be a potential candidate for sensing COCl 2 , O 3 , and HCN gases.