Adsorption of CO molecules on anatase TiO2(001) loaded with noble metals M (M = Ir/Pd/Pt): A study from DFT calculations

Shi, Zhengguang; Lin, Long; Chen, Ruixin; Yan, Longbin

doi:10.1016/j.mtcomm.2021.102699

Cited by 11 publications

(6 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The PBE functional form under the generalized gradient approximation (GGA) was used for all calculations, and the ultrasoft pseudopotential self-consistent field (SCF) was used to construct the pseudopotential [32][33][34]. The plane wave cutoff energy was 425 eV, and the self-consistent iteration was 500 times.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Dong

Zhang

Zhu

et al. 2022

Metals

View full text Add to dashboard Cite

The adsorption characteristics of corrosive anions (Cl−, HS−, S2−, HCO3− and CO32−) on TiO2 of TC4 titanium alloy in a NaCl solution containing H2S and CO2 were studied by density functional theory (DFT). The stable adsorption configuration of each corrosive species on the TiO2 (110) surface was obtained by geometric optimization, and the electronic structure and interface binding energy were calculated and analyzed. The results showed that the optimal adsorption positions of Cl−, HS−, S2−, HCO3−and CO32− on TiO2 (110) were all bridge positions. There was a strong charge interaction between the negatively charged Cl, S and O atoms in Cl−, HS−, S2−, HCO3− and CO32− and the positively charged Ti atoms of TiO2. The interface bonding was mainly caused by charge movement from around Ti atoms to around Cl, O, S atoms. The energy levels were mainly caused by the electron orbital hybridization of Cl-3p5, S-3p4, O-2p4 and Ti-3d2. All adsorption configurations were chemical adsorption. The order of influence of the five ions on the stability of TiO2 was S2− > CO32− > Cl− > HS− > HCO3−. Finally, a novel corrosion mechanism was proposed to illustrate the dynamic evolution processes of pits.

show abstract

Section: Methodsmentioning

confidence: 99%

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Dong

Zhang

Zhu

et al. 2022

Metals

View full text Add to dashboard Cite

show abstract

“…The adsorption of CO on the TiO 2 (001) surface ( E ads : −1.065 eV) is much stronger than that on the (101) surface 215 . The adsorption is remarkably enhanced by the doping of noble metals, as shown by the calculated E ads for Ir/TiO 2 , Pd/TiO 2 , and Pt/TiO 2 , which are −3.593, −2.535, and −3.326 eV, respectively.…”

Section: The Adsorption Activation and Reaction Of Small Inorganic Mo...mentioning

confidence: 96%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

View full text Add to dashboard Cite

Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO2 systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well‐defined surfaces of TiO2 crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H2 evolution, methanol conversion, CO2 reduction and CO oxidation, SOx and NOx degradation, CH4 conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO2 in some other fields, have been discussed in detail.This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Matmandatory approximaterials Science Electronic Structure Theory > Density Functional Theory

show abstract

“…Therefore, it is prudent to examine the relative sensitivity of popular materials used in sensing layers. For this comparison, zinc oxide (ZnO) and titanium dioxide (TiO 2 ) will be considered under the same assumed conditions, with adsorption parameters taken from the literature [75][76][77][78][79][80][81][82]. For brevity, only the ratios relative to CO will be discussed, as other combinations yield qualitatively similar results.…”

Section: Selectivity In Response To Adsorptionmentioning

confidence: 99%

“…Figure 13: Relative sensitivity of ZnO and TiO 2 to the analyte molecules compared to CO. The change in carrier concentration resulting from molecule adsorption has been calculated using Equation (6), with adsorption parameters taken from the literature[75][76][77][78][79][80][81][82].…”

mentioning

confidence: 99%

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Szary

2024

Preprint

View full text Add to dashboard Cite

Resistive gas sensors are essential for monitoring air quality, ensuring industrial safety, and controlling automotive emissions. However, conventional materials used for sensing layers often suffer from poor selectivity and require elevated operating temperatures, limiting their effectiveness. This study introduces a novel approach to address these challenges by utilizing the intrinsic physicochemical properties of Mo-bearing transition-metal dichalcogenides (TMDs). The findings reveal that variable charge availability on TMD surfaces leads to highly selective adsorption enhancements, resulting in significant differences in the TMD responses to various molecules, even at room temperature. This results in an exceptional relative sensitivity of the TMD monolayers, which in the case of combustion products exceeds what is feasible under the same conditions by conventional sensing materials such as ZnO and TiO2 by three orders of magnitude. Such an unprecedented variation in responses results in distinct sensing profiles. This enables effective cross-referencing of responses, offering significant benefits for sensor arrays. Consequently, even in relatively simple setups, TMD-based devices have the potential to prevent false-positive signals and even enable the determination of the composition of gas mixtures, which, if utilized, could revolutionize the field of gas monitoring with innovative lab-on-a-chip solutions.

show abstract

Adsorption of CO molecules on anatase TiO2(001) loaded with noble metals M (M = Ir/Pd/Pt): A study from DFT calculations

Cited by 11 publications

References 25 publications

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Contact Info

Product

Resources

About

Adsorption of CO molecules on anatase TiO2(001) loaded with noble metals M (M = Ir/Pd/Pt): A study from DFT calculations

Cited by 11 publications

References 25 publications

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Contact Info

Product

Resources

About

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation