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.
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...
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.
Acta Chimica Slovenica, 2017
The possibility of dichloroacetylene-sensing on carbon nanocone sheet and carbon germanium nanocone sheet surfaces has been investigated. The effects of nitrogen functionalization and dimethyl sulfoxide on the adsorption of dichloroacetylene gas on carbon nanocone sheet and carbon germanium nanocone sheet surfaces were investigated. Results reveal that adsorption of dichloroacetylene on studied nanocone sheets were exothermic. Results show that, adsorption energy value of dichloroacetylene on carbon germanium nanocone sheet surface were more negative than corresponding values of carbon nanocone sheet. Results reveal that, N functionalization and dimethyl sulfoxide, increase and decrease the absolute adsorption energy value of dichloroacetylene on studied nanocone sheets, respectively. These results show that, there were good linearity dependencies between adsorption energy and orbital energy values of studied nanocone sheets.
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/).
Carbon, 2014
Nanoporous carbon materials have a wide range of applications in environmental and sustainable energy fields. Accurate quantification of micropores (<2 nm) is essential to understanding and optimizing the performance of carbon materials in applications such as supercapacitors. To quantify micropores in carbon materials, the gas physisorption technique remains the most common. Despite its long history and popularity, the technique is still developing due to the recent progress in applying density functional theory (DFT) models to physisorption. Because of the complex nature of DFT, it remains a challenging task to accurately characterize porous structures of nanoporous carbons. In this work we use four distinct carbon samples and quantify the uncertainties associated with the DFT models. We demonstrate that more accurate interpretation of pore sizes in nanoporous carbons can be achieved by selecting the appropriate DFT kernels and adsorbates. We propose a procedure that joins two sets of pore size distribution (PSD) data provided by application of two DFT models (non-local DFT and quenched solid DFT) while using two adsorbates (N 2 and CO 2 ), respectively. It is hoped that this paper will serve as a practical guide for researchers who use the gas physisorption technique and consider adopting the DFT model.