scholarly journals Atomic engineering of single-atom nanozymes for enzyme-like catalysis

2020 ◽  
Vol 11 (36) ◽  
pp. 9741-9756 ◽  
Author(s):  
Weiwei Wu ◽  
Liang Huang ◽  
Erkang Wang ◽  
Shaojun Dong
Keyword(s):  
Atomic Level ◽  
Single Atom ◽  
Active Centers ◽  
Catalytic Activities ◽  
New Period ◽  
Atomic Engineering

Single-atom nanozymes with definite active centers, high catalytic activities and enzyme-like selectivities promote the nanozyme research entering a new period of atomic level.

scholarly journals Electronic metal–support interaction modulates single-atom platinum catalysis for hydrogen evolution reaction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yi Shi ◽  
Zhi-Rui Ma ◽  
Yi-Ying Xiao ◽  
Yun-Chao Yin ◽  
Wen-Mao Huang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Structure Activity Relationship ◽  
Atomic Level ◽  
Single Atom ◽  
Activity Relationship ◽  
Support Interaction ◽  
Structure Activity ◽  
Metal Support Interaction ◽  
Metal Support

AbstractTuning metal–support interaction has been considered as an effective approach to modulate the electronic structure and catalytic activity of supported metal catalysts. At the atomic level, the understanding of the structure–activity relationship still remains obscure in heterogeneous catalysis, such as the conversion of water (alkaline) or hydronium ions (acid) to hydrogen (hydrogen evolution reaction, HER). Here, we reveal that the fine control over the oxidation states of single-atom Pt catalysts through electronic metal–support interaction significantly modulates the catalytic activities in either acidic or alkaline HER. Combined with detailed spectroscopic and electrochemical characterizations, the structure–activity relationship is established by correlating the acidic/alkaline HER activity with the average oxidation state of single-atom Pt and the Pt–H/Pt–OH interaction. This study sheds light on the atomic-level mechanistic understanding of acidic and alkaline HER, and further provides guidelines for the rational design of high-performance single-atom catalysts.

scholarly journals Regulating coordination number in atomically dispersed Pt species on defect-rich graphene for n-butane dehydrogenation reaction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xiaowen Chen ◽  
Mi Peng ◽  
Xiangbin Cai ◽  
Yunlei Chen ◽  
Zhimin Jia ◽  
...  
Keyword(s):  
Coordination Number ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculation ◽  
Catalytic Performance ◽  
Atomic Level ◽  
Metal Nanoparticle ◽  
Single Atom ◽  
Nano Structure ◽  
Theory Calculation

AbstractMetal nanoparticle (NP), cluster and isolated metal atom (or single atom, SA) exhibit different catalytic performance in heterogeneous catalysis originating from their distinct nanostructures. To maximize atom efficiency and boost activity for catalysis, the construction of structure–performance relationship provides an effective way at the atomic level. Here, we successfully fabricate fully exposed Pt3 clusters on the defective nanodiamond@graphene (ND@G) by the assistance of atomically dispersed Sn promoters, and correlated the n-butane direct dehydrogenation (DDH) activity with the average coordination number (CN) of Pt-Pt bond in Pt NP, Pt3 cluster and Pt SA for fundamentally understanding structure (especially the sub-nano structure) effects on n-butane DDH reaction at the atomic level. The as-prepared fully exposed Pt3 cluster catalyst shows higher conversion (35.4%) and remarkable alkene selectivity (99.0%) for n-butane direct DDH reaction at 450 °C, compared to typical Pt NP and Pt SA catalysts supported on ND@G. Density functional theory calculation (DFT) reveal that the fully exposed Pt3 clusters possess favorable dehydrogenation activation barrier of n-butane and reasonable desorption barrier of butene in the DDH reaction.

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

2021 ◽  
Author(s):  
Mohammad Zafari ◽  
Arun S. Nissimagoudar ◽  
Muhammad Umer ◽  
Geunsik Lee ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
First Principles ◽  
Conjugated Polymer ◽  
2D Materials ◽  
Single Atom ◽  
Vacancy Defects ◽  
Catalytic Activities ◽  
Polymer Supported ◽  
New Machine

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

scholarly journals Decreasing Coordinated N Atoms in Single-Atom Cu Catalyst to Achieve Selective Transfer Hydrogenation of Alkynes

2021 ◽  
Author(s):  
Xuge Zhang ◽  
He Lin ◽  
Jian Zhang ◽  
Yajun Qiu ◽  
Zedong Zhang ◽  
...  
Keyword(s):  
Catalytic Properties ◽  
Transfer Hydrogenation ◽  
Single Atom ◽  
Selective Transfer ◽  
Active Centers ◽  
Coordination Sites ◽  
Cu Catalyst

Single-atom (SA) catalysts have attracted broad attention for their distinctive catalytic properties in diverse reactions. Increasing unsaturated coordination sites of active centers is a valid and challenging approach to improve...

In situ TEM visualization of single atom catalysis in solid-state Na-O2 nanobatteries

2021 ◽  
Author(s):  
Haiming Sun ◽  
Qiunan Liu ◽  
Zhiying Gao ◽  
Lin Geng ◽  
Yanshuai Li ◽  
...  
Keyword(s):  
Solid State ◽  
Catalytic Mechanism ◽  
Single Atom ◽  
In Situ Tem ◽  
Discharge Process ◽  
Catalytic Activities ◽  
Charge Discharge

Single-atom catalysts (SACs) exhibit high catalytic activities in many systems including metal-air batteries. However, the fundamental catalytic mechanism of SACs during charge/discharge process are still unclear. Herein, we report a...

Atomic-level active sites of efficient imidazolate framework-derived nickel catalysts for CO2 reduction

2019 ◽  
Vol 7 (46) ◽  
pp. 26231-26237 ◽  
Author(s):  
Fuping Pan ◽  
Hanguang Zhang ◽  
Zhenyu Liu ◽  
David Cullen ◽  
Kexi Liu ◽  
...  
Keyword(s):  
Active Sites ◽  
Co2 Reduction ◽  
Nickel Catalysts ◽  
Atomic Level ◽  
Single Atom ◽  
Dangling Bond

Active sites of single-atom nickel catalysts for CO2 reduction were revealed to be edge-located Ni–N2+2 sites with dangling bond-containing carbon atoms, which facilitate the dissociation of the C–O bond of *COOH intermediate.

scholarly journals Geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of graphene-based single-atom catalysts

2020 ◽  
Vol 2 (2) ◽  
pp. 120-131 ◽  
Author(s):  
Weijie Yang ◽  
Shaopeng Xu ◽  
Kai Ma ◽  
Chongchong Wu ◽  
Ian D. Gates ◽  
...  
Keyword(s):  
Single Atom ◽  
Geometric Structures ◽  
Catalytic Activities

scholarly journals Engineering single-atom dynamics with electron irradiation

2019 ◽  
Vol 5 (5) ◽  
pp. eaav2252 ◽  
Author(s):  
Cong Su ◽  
Mukesh Tripathi ◽  
Qing-Bo Yan ◽  
Zegao Wang ◽  
Zihan Zhang ◽  
...  
Keyword(s):  
Electron Irradiation ◽  
Branching Ratio ◽  
Single Step ◽  
Single Atom ◽  
Momentum Vector ◽  
The Road ◽  
Single Atoms ◽  
Atomic Engineering ◽  
Experiment And Simulation ◽  
Atom Dynamics

Atomic engineering is envisioned to involve selectively inducing the desired dynamics of single atoms and combining these steps for larger-scale assemblies. Here, we focus on the first part by surveying the single-step dynamics of graphene dopants, primarily phosphorus, caused by electron irradiation both in experiment and simulation, and develop a theory for describing the probabilities of competing configurational outcomes depending on the postcollision momentum vector of the primary knock-on atom. The predicted branching ratio of configurational transformations agrees well with our atomically resolved experiments. This suggests a way for biasing the dynamics toward desired outcomes, paving the road for designing and further upscaling atomic engineering using electron irradiation.

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