Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts

ACS Catalysis ◽  
2020 ◽  
Vol 10 (20) ◽  
pp. 11814-11821
Author(s):  
Haobo Li ◽  
Karsten Reuter
Keyword(s):  
Active Site ◽  
Co2 Reduction ◽  
Computational Screening ◽  
Electrochemical Co2 Reduction ◽  
Compositional Diversity

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...

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.

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).

Active-Site Tailoring of Gold Cluster Catalysts for Electrochemical CO2 Reduction

ACS Catalysis ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 11551-11560
Author(s):  
Yongnan Sun ◽  
Xu Liu ◽  
Kang Xiao ◽  
Yan Zhu ◽  
Mingyang Chen
Keyword(s):  
Active Site ◽  
Gold Cluster ◽  
Co2 Reduction ◽  
Electrochemical Co2 Reduction

Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I)-Tricarbonyl Species

2015 ◽  
Vol 54 (11) ◽  
pp. 5285-5294 ◽  
Author(s):  
Jay Agarwal ◽  
Travis W. Shaw ◽  
Henry F. Schaefer ◽  
Andrew B. Bocarsly
Keyword(s):  
Active Site ◽  
Co2 Reduction ◽  
Electrochemical Co2 Reduction ◽  
Catalytic Active Site

scholarly journals Product-Specific Active Site Motifs of Cu for Electrochemical CO2 Reduction

Chem ◽  
2020 ◽  
Author(s):  
Chenyuan Zhu ◽  
Zhibin Zhang ◽  
Lixiang Zhong ◽  
Chia-Shuo Hsu ◽  
Xiaozhi Xu ◽  
...  
Keyword(s):  
Active Site ◽  
Co2 Reduction ◽  
Electrochemical Co2 Reduction

scholarly journals Role of a Hydroxide Layer on Cu Electrodes in Electrochemical CO2 Reduction

ACS Catalysis ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 6305-6319 ◽  
Author(s):  
Go Iijima ◽  
Tomohiko Inomata ◽  
Hitoshi Yamaguchi ◽  
Miho Ito ◽  
Hideki Masuda
Keyword(s):  
Co2 Reduction ◽  
Electrochemical Co2 Reduction
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