Density functional theory calculations of NO2 and H2S adsorption on the group 10 transition metal (Ni, Pd and Pt) decorated graphene

In this work, we have designed and simulated a graphene field effect transistor (GFET) with the purpose of developing a sensitive biosensor for methanethiol, a biomarker for bacterial infections. The surface of a graphene layer is functionalized by manipulation of its surface structure and is used as the channel of the GFET. Two methods, doping the crystal structure of graphene and decorating the surface by transition metals (TMs), are utilized to change the electrical properties of the graphene layers to make them suitable as a channel of the GFET. The techniques also change the surface chemistry of the graphene, enhancing its adsorption characteristics and making binding between graphene and biomarker possible. All the physical parameters are calculated for various variants of graphene in the absence and presence of the biomarker using counterpoise energy-corrected density functional theory (DFT). The device was modelled using COMSOL Multiphysics. Our studies show that the sensitivity of the device is affected by structural parameters of the device, the electrical properties of the graphene, and with adsorption of the biomarker. It was found that the devices made of graphene layers decorated with TM show higher sensitivities toward detecting the biomarker compared with those made by doped graphene layers.

Section: Resultsmentioning

confidence: 99%

Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker

Singh

Sohi

Kahrizi

2021

“…Increasing the value of

with a negative sign indicates that the adsorption of NO, NO 2 , and NH 3 gases on the surface of ZGNR systems is stronger [ 26 , 48 ]. Moreover, the charge transfer between the NO, NO 2 , and NH 3 gases and the different ZGNR systems was calculated using Mulliken population analysis [ 49 , 50 ].…”

Section: Methodsmentioning

confidence: 99%

Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO2, and NH3 Gases

Salih

Ayesh

2020

In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO2), and ammonia (NH3). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (Eads), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO2 with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO2, respectively.

“…This strategy involves the deposition of transition metal atoms onto the pristine graphene. To date, various DFT studies on toxic gas adsorption on pristine graphene decorated with transition metals are available in the literature [ 47 , 48 , 49 , 50 , 51 ]. In the first instance, the CO, NO, and SO 2 adsorption on Co-decorated graphene was studied [ 47 ].…”

Section: Pristine Graphene Decorated With Transition Metalsmentioning

confidence: 99%

“…In another study, the CO and NO adsorption on Li-decorated graphene was calculated [ 50 ]. Finally, the NO 2 adsorption on Ni-, Pd-, and Pt-decorated graphene was computed [ 51 ]. On the interaction mechanism between the toxic gases and graphene decorated with transition metals; for the CO and NO molecules, the most stable interaction occurs when the CO [ 47 , 50 ] and NO [ 47 , 48 , 50 ] molecules are vertical to the graphene decorated with transition metals.…”

Section: Pristine Graphene Decorated With Transition Metalsmentioning

confidence: 99%

“…On the interaction mechanism between the toxic gases and graphene decorated with transition metals; for the CO and NO molecules, the most stable interaction occurs when the CO [ 47 , 50 ] and NO [ 47 , 48 , 50 ] molecules are vertical to the graphene decorated with transition metals. Furthermore, it has been reported that the atom type used to decorate the graphene can influence on the adsorption mechanism between the toxic gas and the graphene [ 51 ]. For instance, the mode of NO 2 adsorption on the graphene decorated with Ni is different with respect to the graphene decorated with Pd and Pt (see Figure 3 ).…”

Section: Pristine Graphene Decorated With Transition Metalsmentioning

confidence: 99%

See 1 more Smart Citation

Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview

Cruz-Martínez

Rojas-Chávez

Montejo‐Alvaro

et al. 2021

Detecting and monitoring air-polluting gases such as carbon monoxide (CO), nitrogen oxides (NOx), and sulfur oxides (SOx) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high-performance gas sensors for toxic gas detection. In this sense, graphene-based materials are promising for use as toxic gas sensors. In addition to experimental investigations, first-principle methods have enabled graphene-based sensor design to progress by leaps and bounds. This review presents a detailed analysis of graphene-based toxic gas sensors by using first-principle methods. The modifications made to graphene, such as decorated, defective, and doped to improve the detection of NOx, SOx, and CO toxic gases are revised and analyzed. In general, graphene decorated with transition metals, defective graphene, and doped graphene have a higher sensibility toward the toxic gases than pristine graphene. This review shows the relevance of using first-principle studies for the design of novel and efficient toxic gas sensors. The theoretical results obtained to date can greatly help experimental groups to design novel and efficient graphene-based toxic gas sensors.