scholarly journals Multifunctional Electrocatalysis on Single-Site Metal Catalysts: A Computational Perspective

Catalysts ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1165
Author(s):  
Ritums Cepitis ◽  
Nadezda Kongi ◽  
Vitali Grozovski ◽  
Vladislav Ivaništšev ◽  
Enn Lust
Keyword(s):  
Metal Catalysts ◽  
Computational Approach ◽  
Single Site ◽  
Single Atom ◽  
Theoretical Treatment ◽  
Oxygen Reduction Reactions ◽  
Multiple Reactions ◽  
Computational Perspective ◽  
Multifunctional Catalysis ◽  
Single Site Catalysts

Multifunctional electrocatalysts are vastly sought for their applications in water splitting electrolyzers, metal-air batteries, and regenerative fuel cells because of their ability to catalyze multiple reactions such as hydrogen evolution, oxygen evolution, and oxygen reduction reactions. More specifically, the application of single-atom electrocatalyst in multifunctional catalysis is a promising approach to ensure good atomic efficiency, tunability and additionally benefits simple theoretical treatment. In this review, we provide insights into the variety of single-site metal catalysts and their identification. We also summarize the recent advancements in computational modeling of multifunctional electrocatalysis on single-site catalysts. Furthermore, we explain each modeling step with open-source-based working examples of a standard computational approach.

Insight into atomically dispersed porous M–N–C single-site catalysts for electrochemical CO2 reduction

Nanoscale ◽  
2020 ◽  
Vol 12 (31) ◽  
pp. 16617-16626
Author(s):  
Leta Takele Menisa ◽  
Ping Cheng ◽  
Chang Long ◽  
Xueying Qiu ◽  
Yonglong Zheng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Carbon Black ◽  
Low Cost ◽  
Co2 Reduction ◽  
Single Site ◽  
Single Atom ◽  
Electrochemical Co2 Reduction ◽  
Single Site Catalysts ◽  
Insight Into

Various 3d transition metal single-atom catalysts supported on N-doped carbon black have been synthesized as alternative low-cost catalysts for electrochemical CO2 reduction with superior activity and stability.

Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20413-20424
Author(s):  
Riming Hu ◽  
Yongcheng Li ◽  
Fuhe Wang ◽  
Jiaxiang Shang
Keyword(s):  
Oxygen Reduction ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Single Atom ◽  
Reduction Reactions ◽  
Oxygen Reduction Reactions

Bilayer single atom catalysts can serve as promising multifunctional electrocatalysts for the HER, ORR, and OER.

Precisely Controlled Polymerization of Styrene and Conjugated Dienes by Group 3 Single-Site Catalysts

ChemCatChem ◽  
2017 ◽  
Vol 10 (1) ◽  
pp. 42-61 ◽  
Author(s):  
Jianming Huang ◽  
Zhaohe Liu ◽  
Dongmei Cui ◽  
Xinli Liu
Keyword(s):  
Conjugated Dienes ◽  
Single Site ◽  
Controlled Polymerization ◽  
Group 3 ◽  
Single Site Catalysts

scholarly journals Site-Specific Electrodeposition Enables Self-Terminating Growth of Atomically Dispersed Metal Catalysts

2020 ◽  
Author(s):  
Yi Shi ◽  
Wenmao Huang ◽  
Jian Li ◽  
Yue Zhou ◽  
Zhongqiu Li ◽  
...  
Keyword(s):  
Large Scale ◽  
Transition Metal Dichalcogenides ◽  
Metal Catalysts ◽  
Atomic Scale ◽  
Single Atom ◽  
Scale Production ◽  
Heterogenous Catalysis ◽  
Site Specific ◽  
Metal Support ◽  
Metal Dichalcogenides

<p>The growth of atomically dispersed metal catalysts (ADMCs) remains a great challenge owing to the thermodynamically driven atom aggregation. Here we report a surface-limited electrodeposition technique that uses site-specific substrates for the rapid and room-temperature synthesis of ADMCs. We obtained ADMCs by the underpotential deposition (UPD) of a single-atom nonnoble metal onto the chalcogen atoms of chemically exfoliated transition metal dichalcogenides and subsequent galvanic displacement with a more-noble single-atom metal. The site-specific electrodeposition (SSED) enables the formation of energetically favorable metal–support bonds, and then automatically terminates the sequential formation of metallic bonding. The self-terminating effect restricts the metal deposition to the atomic scale. The modulated ADMCs exhibit remarkable activity and stability in the hydrogen evolution reaction compared to state-of-the-art single-atom electrocatalysts. We demonstrate that this SSED methodology could be extended to the synthesis of a variety of ADMCs (for example, Pt, Pd, Rh, Cu, Pb, Bi, and Sn single atoms), showing its general scope for the large-scale production of functional ADMCs in heterogenous catalysis. </p>

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