Theoretical computation of the electrocatalytic performance of CO2 reduction and hydrogen evolution reactions on graphdiyne monolayer supported precise number of copper atoms

Feng, Zhen; Tang, Yanan; Ma, Yaqiang; Li, Yang; Dai, Yawei; Chen, Weiguang; Su, Guang; Song, Zhiyong; Dai, Xianqi

doi:10.1016/j.ijhydene.2020.11.102

Cited by 41 publications

(27 citation statements)

References 95 publications

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“…The adsorption energy ( E ads ) is defined by eq , where E surf represents the energy of the substrate before adsorption, E gas/surf represents the total energy of the substrate after adsorption, and E gas represents the energy of the gas. , E normala normald normals = E normalg normala normals / normals normalu normalr normalf − E normals normalu normalr normalf − E normalg normala normals …”

Section: Resultsmentioning

confidence: 99%

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

Wang

Shao

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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In this study, a straightforward two-step hydrothermal process was used to synthesize Fe-doped NiO nanomaterials. A number of characterization approaches were employed to explore the structure and morphology of the synthesized Fe-doped NiO. The as-prepared samples were multi-layered flower-like structures formed by nanoparticles, according to scanning electron microscopy and transmission electron microscopy studies. The findings of the study on gas sensing performance showed that the response of the 1.5 at % Fe−NiO sensor was nearly 100 times greater than that of the pure NiO sensor, and the lower limit of detection was greatly decreased (50 ppb). The 1.5 at % Fe−NiO sensor exhibited superior sensing performance for n-butanol. The incorporation of an appropriate amount of Fe into the NiO lattice modified the carrier concentration, which is the primary cause of the increased sensor performance of an appropriate amount of Fedoped NiO. In addition, the density functional theory calculation method based on the first-principles theory was used to study the adsorption performance and electronic behavior of pure NiO and 1.5 at % Fe−NiO for n-butanol. The calculated results were consistent with the experimental results.

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Section: Resultsmentioning

confidence: 99%

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

Wang

Shao

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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“…It thus featured improved catalytic performance toward electrochemical CO 2 reduction and hydrogen evolution. [ 35 ]…”

Section: Physicochemical Properties Of Gdymentioning

confidence: 99%

Graphdiyne Electrochemistry: Progress and Perspectives

Chen

Jiang

Yang

2022

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Graphdiyne, a carbon allotrope, was synthesized in 2010 for the first time. It consists of two acetylene bonds between adjacent benzene rings. Graphdiyne and its composites thus exhibit ultrahigh intrinsic electrochemical activities. As “star” electrode materials, they have been utilized for various electrochemical applications. With the aim of giving a full screen of graphdiyne electrochemistry, this review starts from the history of graphdiyne materials, followed by their structural and electrochemical features. Recent progress and achievements in the synthesis of graphdiyne materials and their composites are overviewed. Subsequently, various electrochemical applications of graphdiyne materials and their composites are summarized, covering those in the fields of electrochemical energy conversion, electrochemical energy storage, and electrochemical sensing. The perspectives of graphdiyne electrochemistry are also discussed and outlined.

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“…The products of the CO 2 RR are mainly divided into C 1 products (CO, methanol, CH 4 , HCOOH, etc. ) − and C 2 + products (C 2 H 4 , EtOH, C 2 H 6 , CH 3 COOH, etc.) .…”

Section: Reaction Mechanism Of Cu-based Catalyst In the Co2rrmentioning

confidence: 99%

“…In order to obtain more C 2 + products with high value, it is necessary to study the reaction intermediates and reaction pathways of the CO 2 RR process. − CO 2 RR occurs at the interface between electrode and electrolyte, and the catalytic activity and selectivity of the product are closely related to the binding strength of the intermediates generated by surface adsorption. At present, with the help of theoretical computing technology, the reaction pathway of the CO 2 RR is becoming more and more clear. ,,,,,, Through the interaction with atoms on the metal surface, CO 2 is chemisorbed to the catalyst surface to form CO* species at first. − Subsequently, different reaction intermediates are formed through CPET. , It should be noted that, in contrast to the C 1 product formation process, the C 2 + product formation involves a C–C coupling step. , In the kinetic study, this coupling step belongs to the second order reaction, which is not conducive to competition with the side reaction electrocatalytic dehydrogenation (HER), so the FE is lower. ,,− In addition, the C–C coupling reaction itself requires the catalyst to have both a strong enough adsorption capacity for CO to ensure high enough coverage of CO and a moderate activation energy barrier . Cu is the only metal that can effectively reduce CO 2 to hydrocarbons because, among many metal sites, the surface of Cu matches these characteristics.…”

Section: Reaction Mechanism Of Cu-based Catalyst In the Co2rrmentioning

confidence: 99%

“…At present, with the help of theoretical computing technology, the reaction pathway of the CO 2 RR is becoming more and more clear. 44,87,114,115,119,123,124 Through the interaction with atoms on the metal surface, CO 2 is chemisorbed to the catalyst surface to form CO* species at first. 125−129 Subsequently, different reaction intermediates are formed through CPET.…”

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Factors Influencing the Performance of Copper-Bearing Catalysts in the CO₂ Reduction System

Sun

Zhou

et al. 2021

ACS Energy Lett.

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In the face of the increasingly serious greenhouse effect and climate warming, carbon dioxide reduction (CO2RR) technology, which can produce valuable chemicals and fuels while consuming CO2, has become the focus of technology development. However, in the process of CO2 conversion into high-value products, it is still a challenge for electrocatalytic materials to achieve high efficiency and selectivity while inhibiting the byproducts of the hydrogen evolution reaction. These challenges can be solved by clarifying the factors regulating the catalytic performance of the CO2RR. With this background, we divided copper-bearing catalysts into bulk phase catalyst, copper-bearing compound catalyst, alloy catalyst, and single-atom catalyst and summarized the development status of each system in recent years. In addition, we further discussed the mechanisms affecting the performance of the CO2RR to help design catalysts with more effective selectivity. We hope this Review will inspire and encourage researchers to develop copper-bearing catalysts with better CO2RR performance.

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Theoretical computation of the electrocatalytic performance of CO2 reduction and hydrogen evolution reactions on graphdiyne monolayer supported precise number of copper atoms

Cited by 41 publications

References 95 publications

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

Graphdiyne Electrochemistry: Progress and Perspectives

Factors Influencing the Performance of Copper-Bearing Catalysts in the CO₂ Reduction System

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Theoretical computation of the electrocatalytic performance of CO2 reduction and hydrogen evolution reactions on graphdiyne monolayer supported precise number of copper atoms

Cited by 41 publications

References 95 publications

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal–Organic Framework-Derived Nickel Oxide and DFT Study

Graphdiyne Electrochemistry: Progress and Perspectives

Factors Influencing the Performance of Copper-Bearing Catalysts in the CO2 Reduction System

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Product

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Factors Influencing the Performance of Copper-Bearing Catalysts in the CO₂ Reduction System