NOx adsorption onto dehydroxylated or hydroxylated tin dioxide surface. Application to SnO2-based sensors

Leblanc, E.; Périer-Camby, Laurent; Thomas, Gérard; Gibert, Raymonde; Primet, Michel; Gélin, P.

doi:10.1016/s0925-4005(99)00376-7

Cited by 69 publications

(39 citation statements)

References 13 publications

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“…Consequently, we would expect the calculated temperatures to belong to the corresponding experimental TPD signal range. It is remarkable, therefore, how theoretical predictions of T MDR for the few adsorption cases considered fall within the wide experimental desorption peaks from [31].…”

Section: 2-adsorption Energy Modelingmentioning

confidence: 55%

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Ab initio study of NO compounds adsorption on SnO2 surface

Prades¹,

Cirera²,

Morante³

et al. 2007

Sensors and Actuators B: Chemical

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Abstract:An ab initio study of the adsorption processes on NO x compounds on (110) SnO 2 surface is presented with the aim of providing theoretical hints for the development of improved NO x gas sensors.From first principles calculations (DFT-GGA approximation), the most relevant NO and NO 2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and the developed model are also corroborated with experimental desorption temperatures for NO and NO 2 , allowing us to explain the temperature-programmed desorption experiments. The interference of the SO 2 poisoning agent on the studied processes is discussed and the blocking adsorption site consequences on sensing response are analyzed. Key words:AB INITIO, SnO 2 , GAS SENSOR, NO, NO 2 , SO 2 , POISONING Manuscript 2 1.-Introduction:Developing new solid state gas sensors with improved properties carries with it an obvious close relationship between the sensing performance of the active materials and their surface chemical activity.The theoretical study of such surface-absorbate interactions provides a valuable tool to get superior performances that are unattainable using only a trial-and-error approach together with a powerful analytic methodology to explain the experimental data.Tin dioxide (SnO 2 ) plays a key role as one of the more representative sensing materials in solid state gas sensors [1], presenting a significant surface reactivity with many important reducing (CO, NO) and oxidizing gases (O 2 , NO 2 ) [2,3]. The present article deals with sensing mechanisms and processes concerning the detection of NO x using SnO 2 . Detection of NO x is clearly important because it is a wellknown environmental pollutant with harmful consequences for human health [4]. However, to explain the sensing behavior it is necessary to keep in mind that there exist interfering processes poisoning the surface [5] and that these can dramatically change the effective adsorptions of the target species and, therefore, their eventual detection. In the case of the SnO 2 surface, SO 2 is one of the more relevant poison specimens [6]. Thus, in the present analysis, its effects have also been studied in order to point up the consequences of the poisoning process on the sensing mechanisms.Nowadays, first-principles methodologies based on density functional theory (DFT) can provide precise calculations of the energetic and vibrational properties of the adsorption [7]. Moreover, faster codes and new computational facilities allow dealing with numbers of surface-absorbate configurations in moderate computing times.In this context, the aim of the present work is to provide theoretical hints for the development of improved NO x gas sensors using SnO 2 as the base sensing material. The surface orientation relevance is discussed, and the most significant adsorption sites of NO x are identified. Regarding SO 2 as poisoning specimen, its adsorption sites are located and the dependence of the poisoning effect with technologically accessible p...

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Section: 2-adsorption Energy Modelingmentioning

confidence: 55%

“…Adjusting parameters were set according to the experimental conditions of [31] where an experimental TPD spectrum can be found for NO and NO 2 desorption from SnO 2 (110) surface ( Figure 2). …”

Section: 2-adsorption Energy Modelingmentioning

confidence: 99%

Ab initio study of NO compounds adsorption on SnO2 surface

Prades¹,

Cirera²,

Morante³

et al. 2007

Sensors and Actuators B: Chemical

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“…This lowers the potential barrier allowing electrons to flow more easily, thereby reducing the electrical resistance. With oxidizing gases such as NO2 and ozone, the adsorption process increases instead the surface resistance [62]. The converse is true for p-type oxides, where electron exchange due to the gas interaction leads either to a reduction (reducing gas) or an increase (oxidizing a b gas) in electron holes in the valence band [63].…”

Section: Working Mechanismmentioning

confidence: 99%

First Fifty Years of Chemoresistive Gas Sensors

2015

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Abstract:The first fifty years of chemoresistive sensors for gas detection are here reviewed, focusing on the main scientific and technological innovations that have occurred in the field over the course of these years. A look at advances made in fundamental and applied research and leading to the development of actual high performance chemoresistive devices is presented. The approaches devoted to the synthesis of novel semiconducting materials with unprecedented nanostructure and gas-sensing properties have been also presented. Perspectives on new technologies and future applications of chemoresistive gas sensors have also been highlighted.

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“…In particular, it is widely used as solid state chemical sensors to both oxidizing (e.g., CO 2 , NO 2 ) and reducing (CO, NO) gases [3][4][5][6][7][8][9][10][11][12]. In all these applications, the key for governing device functionality is the properties of SnO 2 surface or its interface with functional organic molecules.…”

Section: Introductionmentioning

confidence: 99%

“…There exist several experimental works demonstrating NO [6,7] as well as NO 2 [6,[8][9][10][11] sensing of SnO 2 in the form of nanocrystals and thick porous films. A significant decrease of surface resistance was observed when introducing NO gas in air, due to the injection of electrons from NO to oxide with formation of oxygen vacancies [7].…”

Section: Introductionmentioning

confidence: 99%

Ab initio thermodynamic study of the SnO₂(110) surface in an O₂ and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO₂

Hong

Kye

et al. 2016

Phys. Chem. Chem. Phys.

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For the purpose of elucidating the gas sensing mechanism of SnO 2 for NO and NO 2 gases, we calculate the phase diagram of SnO 2 (110) surface in contact with an O 2 and NO gas environment by means of ab initio thermodynamic method. Firstly we build a range of surface slab models of oxygen pre-adsorbed SnO 2 (110) surfaces using (1×1) and (2×1) surface unit cells and calculate their Gibbs free energies considering only oxygen chemical potential. The fully reduced surface containing the bridging and in-plane oxygen vacancies in the oxygen-poor condition, while the fully oxidized surface containing the bridging oxygen and oxygen dimer in the oxygen-rich condition, and the stoichiometric surface in between, were proved to be most stable. Using the selected plausible NO-adsorbed surfaces, we then determine the surface phase diagram of SnO 2 (110) surfaces in (∆µ O , ∆µ NO ) space. In the NO-rich condition, the most stable surfaces were those formed by NO adsorption on the most stable surfaces in contact with only oxygen gas. Through the analysis of electronic charge transferring and density of states during NO x adsorption on the surface, we provide a meaningful understanding about the gas sensing mechanism.

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NOx adsorption onto dehydroxylated or hydroxylated tin dioxide surface. Application to SnO2-based sensors

Cited by 69 publications

References 13 publications

Ab initio study of NO compounds adsorption on SnO2 surface

Ab initio study of NO compounds adsorption on SnO2 surface

First Fifty Years of Chemoresistive Gas Sensors

Ab initio thermodynamic study of the SnO₂(110) surface in an O₂ and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO₂

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NOx adsorption onto dehydroxylated or hydroxylated tin dioxide surface. Application to SnO2-based sensors

Cited by 69 publications

References 13 publications

Ab initio study of NO compounds adsorption on SnO2 surface

Ab initio study of NO compounds adsorption on SnO2 surface

First Fifty Years of Chemoresistive Gas Sensors

Ab initio thermodynamic study of the SnO2(110) surface in an O2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2

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Ab initio thermodynamic study of the SnO₂(110) surface in an O₂ and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO₂