Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

Ling, Lixia; Cao, Yueting; Han, Min; Liu, Ping; Zhang, Riguang; Wang, Qianqian

doi:10.1039/c9cp06773f

Cited by 14 publications

(1 citation statement)

References 83 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Ling et al 225 have investigated the formation of dimethyl oxalate (DMO) via CO catalytic coupling on Pd n (n = 1, 2, 3, 4, and 6) supported defective TiO 2 (001) surface. It was found that the size of Pd n clusters has a remarkable influence 218 on DMO formation.…”

Section: Other Co-related Conversionsmentioning

confidence: 99%

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

Section: Other Co-related Conversionsmentioning

confidence: 99%

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

show abstract

Effect of different oxygen species on the oxidative coupling of methane over TiO2 catalysts

Sun¹,

Zhang²,

Ling³

et al. 2023

Applied Catalysis A: General

View full text Add to dashboard Cite

Syngas-to-C2 oxygenates over the inverse Mo6C4/Cu catalyst: Identifying the role of synergistic effect

Zhao

Lan

Wang

et al. 2023

Applied Surface Science

View full text Add to dashboard Cite

Catalytic performance of Pd_n (n = 1, 2, 3, 4 and 6) clusters supported on TiO_2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

Abstract: The formation of dimethyl oxalate (DMO) via CO catalytic coupling on a series of catalysts including Pdn (n = 1, 2, 3, 4 and 6) clusters loaded on TiO2-V has been explored by density functional theory (DFT) calculation.

Cited by 14 publications

References 83 publications

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

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

Effect of different oxygen species on the oxidative coupling of methane over TiO2 catalysts

Syngas-to-C2 oxygenates over the inverse Mo6C4/Cu catalyst: Identifying the role of synergistic effect

Contact Info

Product

Resources

About

Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

Abstract: The formation of dimethyl oxalate (DMO) via CO catalytic coupling on a series of catalysts including Pdn (n = 1, 2, 3, 4 and 6) clusters loaded on TiO2-V has been explored by density functional theory (DFT) calculation.

Cited by 14 publications

References 83 publications

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

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

Effect of different oxygen species on the oxidative coupling of methane over TiO2 catalysts

Syngas-to-C2 oxygenates over the inverse Mo6C4/Cu catalyst: Identifying the role of synergistic effect

Contact Info

Product

Resources

About

Catalytic performance of Pd_n (n = 1, 2, 3, 4 and 6) clusters supported on TiO_2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

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

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