Density functional theory study of the mechanism of CO methanation on Ni4/t-ZrO2 catalysts: Roles of surface oxygen vacancies and hydroxyl groups

Han, Xiaoxia; Yang, Jinzhou; Han, Bingying; Sun, Wei; Zhao, Chaofan; Lu, Yanxue; Li, Zhong; Ren, Jun

doi:10.1016/j.ijhydene.2016.11.028

Cited by 24 publications

(9 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[11,34,35] Applications of the density functional theory showed that bimetallic catalysts, based mainly on nickel-iron, could show the best performance with respect to the mono-metallic ones. [36][37][38] These theoretical results have been confirmed by studies, especially those related to nickel-iron based catalysts supported on alumina xerogel. [39][40][41] After changing the metal supports, there was no evidence of the iron promoter effect on the bimetallic catalyst with respect to the monometallic one.…”

Section: Introductionsupporting

confidence: 59%

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

et al. 2020

View full text Add to dashboard Cite

This work deals with the catalytic performance of nickel‐cobalt supported on ceria‐doped gadolinia (GDC) catalyst in the single and in the simultaneous methanation of carbon monoxide and carbon dioxide. The catalysts have been prepared by impregnation method, starting from metal salts precursors. Samples have been characterized by x‐ray diffraction (XRD), thermogravimetric analysis and differential scanning calorimetry (TGA‐DSC), hydrogen temperature programmed reduction (TPR‐H2), transmission electronic microscopy (TEM), and scanning electron microscopy (SEM/EDX) technique. The temperature examined for methanation tests ranged from 200°C‐600°C. The results show that the prepared and optimized catalysts possess the main characteristics of materials suitable for SOECs (solid oxide electrolyzer cells) applications: high metal content (50% wt/wt with respect to the support), high activity, and high stability. The catalytic performance of bimetallic catalysts highlights that the cobalt does not improve the activity of the nickel catalysts.

show abstract

Section: Introductionsupporting

confidence: 59%

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

et al. 2020

View full text Add to dashboard Cite

show abstract

“…65 In this sense, it has been indicated that the interaction of CO on the Ni 2 /ZrO − x (111) surface is very prominent when oxygen vacancies are present. 66 Indeed, Metiu et al 67 have shown that low valence dopants turn the oxide surface into a Lewis base that strongly favors CO adsorption. The calculated interaction energies ( E int ) for the system with CO are shown in Table 5.…”

Section: Resultsmentioning

confidence: 99%

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO₂ and Ni/Mg(Al)O in CO₂ methanation

Everett-Espino

Zonetti

Mancera

et al. 2022

Catal. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…34 In addition, the formation of oxygen vacancy contributes to improving the CH 4 selectivity by preventing the formation of CO 2 due to the reaction of adsorbed oxygen with CO, 45 which is in line with our previous work. 46 3.4.2. Coking-Resistant Property.…”

Section: Resultsmentioning

confidence: 99%

Highly Efficient La_xCe_1–xO_2–x/2 Nanorod-Supported Nickel Catalysts for CO Methanation: Effect of La Addition

et al. 2021

Self Cite

View full text Add to dashboard Cite

A group of ternary La x Ce1–x O2–x/2 nanorods with varying La/Ce ratios have been prepared by the hydrothermal strategy and further used to synthesize supported nickel catalysts for CO methanation. The optimal Ni/La0.15Ce0.85O1.925 catalyst showed remarkably improved activity and excellent resistance against coke formation compared with Ni/CeO2. The characterization results demonstrated that doping of La2O3 into CeO2 resulted in decreased grain size of Ni particles and increased Ni electron cloud density induced by the creation of more oxygen vacancies due to substituting La3+ for Ce4+, which were responsible for accelerating CO dissociation and eventually improved CO methanation activity. More importantly, the enhanced oxygen vacancies were helpful to improve the anticoking properties through eliminating the deposited carbon species. These studies shed light on the design of a catalyst with both outstanding activity at low temperatures and reliable stability at high temperatures for the CO methanation reaction.

show abstract

Density functional theory study of the mechanism of CO methanation on Ni4/t-ZrO2 catalysts: Roles of surface oxygen vacancies and hydroxyl groups

Cited by 24 publications

References 52 publications

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO₂ and Ni/Mg(Al)O in CO₂ methanation

Highly Efficient La_xCe_1–xO_2–x/2 Nanorod-Supported Nickel Catalysts for CO Methanation: Effect of La Addition

Contact Info

Product

Resources

About

Density functional theory study of the mechanism of CO methanation on Ni4/t-ZrO2 catalysts: Roles of surface oxygen vacancies and hydroxyl groups

Cited by 24 publications

References 52 publications

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

Catalytic activity of Ni‐Co supported metals in carbon dioxides methanation

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO2 and Ni/Mg(Al)O in CO2 methanation

Highly Efficient LaxCe1–xO2–x/2 Nanorod-Supported Nickel Catalysts for CO Methanation: Effect of La Addition

Contact Info

Product

Resources

About

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO₂ and Ni/Mg(Al)O in CO₂ methanation

Highly Efficient La_xCe_1–xO_2–x/2 Nanorod-Supported Nickel Catalysts for CO Methanation: Effect of La Addition