Optimum Cu nanoparticle catalysts for CO2 hydrogenation towards methanol

Zhang, Xue; Liu, Jin Xun; Zijlstra, Bart; Filot, Ivo A. W.; Zhou, Zhi‐You; Sun, Shi‐Gang; Hensen, Emiel J. M.

doi:10.1016/j.nanoen.2017.11.021

Cited by 158 publications

(144 citation statements)

References 92 publications

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“… a) The Adsorption energy and favorable adsorption structures of CO 2 and H on Cu19 and Cu(111) and Cu(211) surfaces c) CO 2 hydrogenation to methanol on Cu extended surfaces …”

Section: Modelling Catalyst Surfacesmentioning

confidence: 80%

“…Also, small nanoparticles, especially clusters, may differ from larger ones, as they expose a higher fraction of coordinatively unsaturated surface atoms in the form of corner and edge atoms. The lower coordinative unsaturation may lead to narrowing of the d‐band, which results in an upward shift of the band‘s energy and, consequently, in stronger adsorption of reaction intermediates . Therefore, DFT studying of CO 2 molecule activation, adsorption and dissociation together with hydrogenation on different low index surfaces is very important for understanding the catalytic activity and reaction mechanism and for development of new nano‐catalysts.…”

Section: Modelling Catalyst Surfacesmentioning

confidence: 99%

“…The mechanism of CO 2 hydrogenation to methanol over Cu (111) surface was proposed by many researchers through DFT calculations [22,174,204,205] however, if the active site is metallic Cu or CuZn alloy is still an open question.…”

Section: Cu Catalytic Surfacesmentioning

confidence: 99%

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Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

et al. 2020

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Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps involved in the mechanism of the CO2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO2 at the gas‐surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO2 catalytic hydrogenation.

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“… a) The Adsorption energy and favorable adsorption structures of CO 2 and H on Cu19 and Cu(111) and Cu(211) surfaces c) CO 2 hydrogenation to methanol on Cu extended surfaces …”

Section: Modelling Catalyst Surfacesmentioning

confidence: 80%

Section: Modelling Catalyst Surfacesmentioning

confidence: 99%

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Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

et al. 2020

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“…Many metals and metal‐doped carbon materials prove to have great catalytic activity for the reduction of CO 2 . For example, Cu‐based catalysts have been widely used because of the diversity of their products.…”

Section: Introductionmentioning

confidence: 99%

“…Many metals and metal-doped carbon materials prove to have great catalytic activity for the reduction of CO 2 . [12,13] For example, Cu-based catalysts have been widely used because of the diversity of their products.T he downside is that Cu-based catalysts have large overpotential. [14] M-N-C (M = Fe, Co, Ni, and Cu) materials have also been widely used in electrocatalysis.…”

Section: Introductionmentioning

confidence: 99%

Layered Confinement Reaction: Atomic‐level Dispersed Iron–Nitrogen Co‐Doped Ultrathin Carbon Nanosheets for CO₂ Electroreduction

et al. 2019

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High electrochemical over‐potential and low product selectivity are regarded as the main limitations of electroreduction of CO2. Here, we proposed a new strategy to synthesize metal porphyrin‐hybridized porous and ultra‐thin carbon nanosheets (MPPCN) by the confinement function of the layered template. The layered confinement reaction protects the coordination structure of metal and nitrogen atoms during subsequent high‐temperature treatment while ensuring the formation of ultra‐thin structures. This method effectively prevents the aggregation of metal atoms, so that the metal atoms exhibit a dispersed state of a single atomic level. MPPCN exhibit unexpected catalytic activity for electroreduction of CO2, and the catalytic reaction can be carried out at an over‐potential of 0.39 V. The faradaic efficiency of CO can reach 95.9 % at the potential of −0.7 V versus the reversible hydrogen electrode.

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Multiple Tuning of the Local Environment Enables Selective CO₂ Electroreduction to Ethylene in Neutral Electrolytes

Zhou,

Zheng,

et al. 2023

Adv Funct Materials

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Recently, vigorous progress is made in the selective and high‐current reduction of carbon dioxide (CO2) to ethylene (C2H4) by using a flow cell. In most cases, however, the reduction is only achieved in strong alkaline electrolytes, which results in substantial deactivation of electrocatalysts due to the accumulation of precipitates. Here, porous Cu nanowires (NWs) is prepared with abundant atomic defects, which create a synergy with the pore‐induced electric field to comprehensively tune the local microenvironment of the electrode surface, thus enabling efficient and stable C2H4 production from the CO2 reduction reaction (CO2RR) in neutral media. In particular, the enhanced electric field effect increases the local K+ concentration for the generation of *CO intermediates; while the atomic defects stabilize OH− and *CO, leading to high local pH and *CO coverage. Such synergy can provide a favorable local environment and high *CO coverage for significantly decreasing the energy barrier of the C─C coupling step. Consequently, a large partial C2H4 current density of 222.3 mA cm−2 with excellent stability is achieved in a neutral electrolyte. Altogether, this work paves new pathways to promote C2H4 production in the neutral CO2RR through multiple tuning of the local environment.

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Optimum Cu nanoparticle catalysts for CO2 hydrogenation towards methanol

Cited by 158 publications

References 92 publications

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Layered Confinement Reaction: Atomic‐level Dispersed Iron–Nitrogen Co‐Doped Ultrathin Carbon Nanosheets for CO₂ Electroreduction

Multiple Tuning of the Local Environment Enables Selective CO₂ Electroreduction to Ethylene in Neutral Electrolytes

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Optimum Cu nanoparticle catalysts for CO2 hydrogenation towards methanol

Cited by 158 publications

References 92 publications

Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals

Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals

Layered Confinement Reaction: Atomic‐level Dispersed Iron–Nitrogen Co‐Doped Ultrathin Carbon Nanosheets for CO2 Electroreduction

Multiple Tuning of the Local Environment Enables Selective CO2 Electroreduction to Ethylene in Neutral Electrolytes

Contact Info

Product

Resources

About

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Layered Confinement Reaction: Atomic‐level Dispersed Iron–Nitrogen Co‐Doped Ultrathin Carbon Nanosheets for CO₂ Electroreduction

Multiple Tuning of the Local Environment Enables Selective CO₂ Electroreduction to Ethylene in Neutral Electrolytes