Understanding the role of functional groups of thiolate ligands in electrochemical CO2 reduction over Au(111) from first-principles

2019 ◽  
Vol 7 (34) ◽  
pp. 19872-19880 ◽  
Author(s):  
Fuhua Li ◽  
Qing Tang
Keyword(s):  
Catalytic Activity ◽  
Functional Groups ◽  
First Principles ◽  
Co2 Reduction ◽  
Product Selectivity ◽  
Thiolate Ligands ◽  
Electrochemical Co2 Reduction

The functional groups of thiolates strongly affect the catalytic activity and product selectivity of CO2 electroreduction on Au(111).

Understanding the role of axial O in CO2 electroreduction on NiN4 single-atom catalysts via simulations in realistic electrochemical environment

2021 ◽  
Author(s):  
Xu Hu ◽  
Sai Yao ◽  
Letian Chen ◽  
Xu Zhang ◽  
Menggai Jiao ◽  
...  
Keyword(s):  
Sustainable Development ◽  
Heterogeneous Catalysis ◽  
Co2 Reduction ◽  
Reduction Reaction ◽  
Single Atom ◽  
Electrochemical Co2 Reduction ◽  
Co2 Electroreduction ◽  
Important Approach ◽  
Co2 Reduction Reaction

Electrochemical CO2 reduction reaction (CO2RR) is a very important approach to realize sustainable development. Single-atom catalysts show advantages in both homogeneous and heterogeneous catalysis, and considerable progress has been made...

New aspects of C2 selectivity in electrochemical CO2 reduction over oxide-derived copper

2020 ◽  
Vol 22 (4) ◽  
pp. 2046-2053 ◽  
Author(s):  
Aamir Hassan Shah ◽  
Yanjie Wang ◽  
Sajjad Hussain ◽  
Muhammad Bilal Akbar ◽  
Abebe Reda Woldu ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Product Selectivity ◽  
Electrochemical Co2 Reduction

Persistent Cu2O on ODCu plays an important role in C2 product selectivity due to its interactions with CO2RR intermediates.

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

2020 ◽  
Vol 10 (24) ◽  
pp. 8465-8472
Author(s):  
Xiting Wang ◽  
Huan Niu ◽  
Yuanshuang Liu ◽  
Chen Shao ◽  
John Robertson ◽  
...  
Keyword(s):  
Graphene Sheet ◽  
Theoretical Investigation ◽  
First Principles ◽  
Co2 Reduction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

scholarly journals Operando surface chemistry of micro- and nanocubic copper catalysts for electrochemical CO2 reduction

2021 ◽  
Author(s):  
Karla Banjac ◽  
Thanh Hai Phan ◽  
Fernando P. Cometto ◽  
Patrick Alexa ◽  
Yunchang Liang ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Copper Catalysts ◽  
Product Formation ◽  
Atomic Processes ◽  
Renewable Chemicals ◽  
Electrochemical Co2 Reduction ◽  
Tunnelling Microscopy ◽  
Reduction Of Co2 ◽  
Cu Nanostructures

The electrochemical reduction of CO2 (CO2RR) into multicarbon compounds is a promising pathway towards renewable chemicals. Structure-product selectivity studies highlight that copper (100) facets favour C2+ product formation. However, the atomic processes leading to the formation of (100)-rich Cu cubes remains elusive. Herein, we use Cu and graphene-protected Cu surfaces to reveal the differences in structure and composition of common Cu-based electrocatalysts, from nano to micrometer scales. We show that stripping/electrodeposition cycles lead to thermodynamically controlled growth of Cu2O micro/nanocubes, while multi-layered Cu nanocuboids form universally during CO2RR upon polarization-driven re-organization of Cu0 atoms. A synergy of electrochemical characterization by scanning tunnelling microscopy (EC-STM), operando EC-Raman and quasi-operando X-Ray Photoemission spectroscopy (XPS) allows us to shed light on the role of oxygen on the dynamic interfacial processes of Cu, and to demonstrate that chloride is not needed for the stabilization of cubic Cu nanostructures.

scholarly journals Ni5Ga3 catalysts for CO2 reduction to methanol: Exploring the role of Ga surface oxidation/reduction on catalytic activity

2020 ◽  
Vol 267 ◽  
pp. 118369 ◽  
Author(s):  
Alessandro Gallo ◽  
Jonathan L. Snider ◽  
Dimosthenis Sokaras ◽  
Dennis Nordlund ◽  
Thomas Kroll ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Co2 Reduction ◽  
Surface Oxidation ◽  
Oxidation Reduction

From low to high-index facets of noble metal nanocrystals: a way forward to enhance the performance of electrochemical CO2 reduction

Nanoscale ◽  
2020 ◽  
Vol 12 (16) ◽  
pp. 8626-8635 ◽  
Author(s):  
Abebe Reda Woldu
Keyword(s):  
Catalytic Activity ◽  
Noble Metal ◽  
Co2 Reduction ◽  
Reduction Reaction ◽  
High Index ◽  
Metal Nanocrystals ◽  
Electrochemical Co2 Reduction

The high-index facets of noble metal NCs exhibited significantly higher catalytic activity in CO2 reduction reaction than the low-index facets due to the presence of greater density of low-coordinated atoms.

Visible-light-driven photocatalytic CO2 reduction over ketoenamine-based covalent organic frameworks: role of the host functional groups

2021 ◽  
Author(s):  
Lianlian Peng ◽  
Shuqing Chang ◽  
Ziling Liu ◽  
Yanghe Fu ◽  
Rui Ma ◽  
...  
Keyword(s):  
Visible Light ◽  
Functional Groups ◽  
Charge Separation ◽  
Photocatalytic Performance ◽  
Co2 Reduction ◽  
Covalent Organic Frameworks ◽  
Visible Light Driven ◽  
Photogenerated Charge Separation ◽  
Electron Donating Groups

Compared to the electron-withdrawing groups, the electron-donating groups in TpBD can accelerate the photogenerated charge separation and transfer, thereby improving the photocatalytic performance for photocatalytic CO2 reduction.

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