Theoretical Calculation of the Gas-Sensing Properties of  Pt-Decorated Carbon Nanotubes

Zhang, Xiaoxing; Dai, Ziqiang; Li, Wei; Liang, Naifeng; Wu, Xiaoqing

doi:10.3390/s131115159

Cited by 58 publications

(53 citation statements)

References 23 publications

(24 reference statements)

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“…It is shown that functionalization with metal 1 3 nanoparticles, play a crucial role in producing gas sensors with high sensitivity [19][20][21][22][23][24][25][26][27][28]. Different experimental and theoretical studies have been performed for functionalization of carbon nanotubes and graphene, with metal nanoparticles, as the gas sensor [29][30][31][32][33][34][35]. For example, Yoosefian theoretically showed that intrinsic single wall carbon nanotube (SWCNT), cannot adsorb NH 3 gas molecules suitably, but SWCNT functionalized with palladium (Pd), facilitate adsorption of NH 3 gas, leading to the high selectivity and fast response of the device [33].…”

Section: Introductionmentioning

confidence: 99%

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

et al. 2018

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Our aim is to study theoretically, the sensitivity of a hydrogen sulfide gas sensor, with regard to electrical conductance behavior. Our senor consists of a semiconductor single-wall carbon nanotube (SWCNT), functionalized with palladium nanoclusters, sandwiched between two gold electrodes. Initially, we have computed the optimized structure of the sensor, via molecular dynamic simulations. Then by using non-equilibrium Green's function method, combined with density functional theory, the electronic and transport properties of the sensor were calculated, and compared before and after adsorption of H 2 S gas, at different bias voltages. The highest sensitivity is achieved at 40 mV bias voltage. In this bias voltage, H 2 S gas adsorption causes a significant decrease of current, because as a result of charge transfer from the CNT and palladium nanoclusters, to H 2 S gas, majority carriers (electrons) decrease. The results show that CNT decorated with palladium nanoclusters can be a promising candidate in gas-sensorics.

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Section: Introductionmentioning

confidence: 99%

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

et al. 2018

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“…the gas sensitivity of the unmodified and modified MWCNTs to 50 ppm H 2 S and 50 ppm SO 2 is tested, respectively. The results show that the sensitivity of modified MWCNTs to H 2 S is enhanced 2.75 times, and the response time to H 2 S greatly reduced [16]. However, the sensitivity of modified MWCNTs to SO 2 exhibits the opposite effect.…”

Section: Nanomaterials Based Gas Sensors For Sf6 Decomposition Componmentioning

confidence: 92%

Application of CNTs Gas Sensor in Online Monitoring of SF6 Insulated Equipment

Zhang¹,

Xiao²,

Tang³

et al. 2017

Nanomaterials Based Gas Sensors for SF6 Decomposition Components Detection

Self Cite

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The detection and analysis of SF 6 decomposition components are of great significance in online condition assessment and fault diagnosis of GIS. Considering the shortcomings of general detection methods, carbon nanotubes (CNTs) gas sensor was studied to detect the SF 6 decomposition components because of its advantages in large surface activity and abundant pore structure, et al. The large surface area has a strong adsorption and desorption capacity. In this chapter, SF 6 decomposed gases, namely SO 2 F 2 , SOF 2 , SO 2 , H 2 S and CF 4 are chosen as probe gases because they are the main by-products in the decomposition of SF 6 under partial density (PD). First, the properties and preparation methods of CNTs are introduced to verify the advantages of CNTs for SF 6 decomposition components detection. Then, both theoretical calculation and sensing experiment were adopted to study the microadsorption mechanism and macrogas-sensing properties. Based on the intrinsic CNTs, study for SF 6 decomposition components adsorption, Pd, Ni, Al, Pt and Au metal doping CNTs and plasma-modified CNTs are discussed in order to enhance the gas sensing and selectivity of CNTs.

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“…Geometry optimizations were performed using DMol 3 (Dassault Systèmes BIOVIA, San Diego, CA, USA) under the following conditions: 1) the spin-polarized general gradient approximation (GGA)-PBE functional [14,15] option, and 2) the DNP basis set, to predict the properties of catalyst and adsorbates (H 2 or CO). GGA-PBE based functions have been extensively used to describe systems including Pt catalysts [16][17][18] and carbon-based materials [19][20][21][22][23][24][25].…”

Section: Methodsmentioning

confidence: 99%

Influence of defective sites in Pt/C catalysts on the anode of direct methanol fuel cell and their role in CO poisoning: a first-principles study

Kwon¹,

Lee²

2015

Carbon letters

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Carbon-supported Pt catalyst systems containing defect adsorption sites on the anode of direct methanol fuel cells were investigated, to elucidate the mechanisms of H 2 dissociation and carbon monoxide (CO) poisoning. Density functional theory calculations were carried out to determine the effect of defect sites located neighboring to or distant from the Pt catalyst on H 2 and CO adsorption properties, based on electronic properties such as adsorption energy and electronic band gap. Interestingly, the presence of neighboring defect sites led to a reduction of H 2 dissociation and CO poisoning due to atomic Pt filling the defect sites. At distant sites, H 2 dissociation was active on Pt, but CO filled the defect sites to form carbon π-π bonds, thus enhancing the oxidation of the carbon surface. It should be noted that defect sites can cause CO poisoning, thereby deactivating the anode gradually.

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Theoretical Calculation of the Gas-Sensing Properties of Pt-Decorated Carbon Nanotubes

Cited by 58 publications

References 23 publications

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

Application of CNTs Gas Sensor in Online Monitoring of SF6 Insulated Equipment

Influence of defective sites in Pt/C catalysts on the anode of direct methanol fuel cell and their role in CO poisoning: a first-principles study

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