Mechanism of ozone-assisted catalytic oxidation of isopropanol over single-atom platinum catalysts at ambient temperature

Cui, Jiahao; Hao, Ziquan; Wang, Yongqiang; Xue, Lingxiao; Xue, Hua; Tu, Liheng; Liu, Hao; Tian, Mingze; Guo, Jinze; Zhao, Dan; Li, Gang Kevin; Ding, Hui

doi:10.1016/j.cej.2022.136989

Cited by 15 publications

(16 citation statements)

References 62 publications

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“…With the introduction of 1000 ppm of O 3 , the decomposition of ozone could generate more amounts of the active O 2 – and the active O 2 2– species at the oxygen vacancies, among which the O 2 – species was dominant in the low-temperature oxidation. However, the Pt n + species was reduced after their reaction with the partial reactive oxygen species to generate more amount of the Pt 0 species, which was confirmed by the Pt 4f XPS spectra (Figure C). , With treatment with ozone, the molar ratio of Pt 0 /(Pt 2+ + Pt 4+ ) increased. The Pt 0 species was the main reactive site since it played an important role for the adsorption of toluene and CB.…”

Section: Resultsmentioning

confidence: 69%

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Wang,

Liu,

Deng

et al. 2023

ACS EST Eng.

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Industrial flue gas has a great impact on the atmosphere environment and human health, and its emission temperatures are usually below 180 °C, which needs a new technology that can catalyze the removal of the multicomponent VOCs over high-performance catalysts in the presence of ozone. In this work, we prepared the Pt/CeO2 catalysts with different morphologies of Pt particles and investigated their catalytic performance for the ozonization of mixed VOCs (i.e., toluene and chlorobenzene (CB)). Among all of the as-prepared samples, Pt NRs/CeO2 with nanorod-like Pt particles showed excellent catalytic performance for the ozonization of toluene and CB. The T 50% (the temperature at VOC conversion = 50%) values for toluene and CB ozonization were 40 and 48 °C at a space velocity of 40,000 mL g–1 h–1, respectively. The results of characterization revealed that the reactive oxygen species involved in the VOC ozonization were mainly the O2 – and O2 2– species, surface oxygen vacancies of CeO2 were the active sites for the conversion of ozone to the reactive oxygen species, and the O2 – species was the mainly active oxygen species in the low-temperature VOC oxidation. Furthermore, partial reactive oxygen species reacted with the Pt n+ species to generate more amount of the Pt0 species, and the metallic platinum species was the main active site for the adsorption and activation of toluene and CB. The chemisorbed VOCs at the Pt0 sites reacted with the reactive oxygen species at the interface of Pt and CeO2, resulting in the excellent low-temperature catalytic activity. Compared with the reaction without ozone participation, we find that the participation of ozone can not only decrease the reaction temperature but also reduce the production of toxic byproducts. We are sure that the Pt/CeO2 catalyst is promising in practical application for elimination of the VOCs from industrial flue gas.

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Section: Resultsmentioning

confidence: 69%

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Wang,

Liu,

Deng

et al. 2023

ACS EST Eng.

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“…73 Cui et al utilized DFT calculations to investigate the influence of Na on the oxidation of isopropanol in Na−Pt/ TiO 2 catalysts. 74 The results revealed that the interaction between the Na atom's 3s orbital and the O atom's 2s orbital enhanced the stability of H 2 O adsorption. Figure 5B shows potential energy diagrams and configurations for the formation of However, an excessive amount of K + may lead to the deactivation of active sites.…”

Section: Theoretical Calculation and Analysis Of Oxygen Vacancymentioning

confidence: 93%

Section: Application Of Dft Calculation In Environmental Catalysis Fo...mentioning

confidence: 99%

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Ma,

Xiong,

Zhang

et al. 2023

ACS EST Eng.

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With the urgent demand for environmental protection and sustainable development, the field of environmental catalysis has received increasing attention. The further development of environmental catalysis is limited by the understanding of reaction processes at the atomic and molecular levels. It has become a research tendency to apply theoretical calculations to assist research in the field of air pollution control. Density functional theory (DFT) calculations have been utilized to research the surface structural characteristics of catalysts, explore the mechanisms of catalytic reactions, and design suitable catalysts for environmental catalysis applications. This Review provides an overview of the basic approach of DFT calculations. Specific applications of DFT in environmental catalysis, focusing on oxide catalysts, are extensively explored, including CO oxidation, volatile organic compound (VOC) oxidation, NO x reduction, soot oxidation, and other reactions. Finally, we point out the challenges associated with DFT and potential future prospects in the battle to control air pollution. This Review paves the way for the further design of efficient and stable catalytic materials.

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“…First-principles density functional theory (DFT) calculations were performed using the Vienna ab initio simulation package (VASP). 28 The projector augmented-wave (PAW) potentials 29,30 and the generalized gradient approximation (GGA) parametrized by Perdew-Burke-Ernzerhof (PBE) 31 were adopted to describe the electron-ion interactions and the electron exchange-correction interactions, 32 respectively. The kinetic energy cut-off was set to 400 eV for the plane wave basis set, and the Brillouin zone was sampled using the gamma point only.…”

Section: Methodsmentioning

confidence: 99%

Lithium-ion diffusion in the grain boundary of polycrystalline solid electrolyte Li_6.75La₃Zr_1.5Ta_0.5O₁₂ (LLZTO): a computer simulation and theoretical study

Cui¹,

Meng

Jiang

et al. 2022

Phys. Chem. Chem. Phys.

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Mechanism of ozone-assisted catalytic oxidation of isopropanol over single-atom platinum catalysts at ambient temperature

Cited by 15 publications

References 62 publications

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Lithium-ion diffusion in the grain boundary of polycrystalline solid electrolyte Li_6.75La₃Zr_1.5Ta_0.5O₁₂ (LLZTO): a computer simulation and theoretical study

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Mechanism of ozone-assisted catalytic oxidation of isopropanol over single-atom platinum catalysts at ambient temperature

Cited by 15 publications

References 62 publications

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO2 Catalysts

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO2 Catalysts

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Lithium-ion diffusion in the grain boundary of polycrystalline solid electrolyte Li6.75La3Zr1.5Ta0.5O12 (LLZTO): a computer simulation and theoretical study

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Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Highly Efficient Catalytic Ozonization at Ultralow Temperatures of Multicomponent VOCs over the Pt/CeO₂ Catalysts

Lithium-ion diffusion in the grain boundary of polycrystalline solid electrolyte Li_6.75La₃Zr_1.5Ta_0.5O₁₂ (LLZTO): a computer simulation and theoretical study