scholarly journals Theoretical understanding of the stability of single-atom catalysts

2018 ◽  
Vol 5 (5) ◽  
pp. 638-641 ◽  
Author(s):  
Jin-Cheng Liu ◽  
Yan Tang ◽  
Yang-Gang Wang ◽  
Tao Zhang ◽  
Jun Li
Keyword(s):  
Single Atom ◽  
Theoretical Understanding ◽  
The Stability

Modulating the stability, electronic and reactivity properties of single-atom catalyst anchored graphene by coordination environments

2022 ◽  
Vol 135 ◽  
pp. 114975
Author(s):  
Weiguang Chen ◽  
Yanan Tang ◽  
Hongwei Zhang ◽  
Jinlei Shi ◽  
Zhiwen Wang ◽  
...  
Keyword(s):  
Single Atom ◽  
The Stability

Extendable Machine Learning Model for the Stability of Single Atom Alloys

2020 ◽  
Vol 63 (7-8) ◽  
pp. 728-741 ◽  
Author(s):  
Karun K. Rao ◽  
Quan K. Do ◽  
Khoa Pham ◽  
Debtanu Maiti ◽  
Lars C. Grabow
Keyword(s):  
Machine Learning ◽  
Learning Model ◽  
Single Atom ◽  
Machine Learning Model ◽  
The Stability ◽  
Single Atom Alloys

scholarly journals Ag3PO4Semiconductor Photocatalyst: Possibilities and Challenges

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Gui-Fang Huang ◽  
Zhi-Li Ma ◽  
Wei-Qing Huang ◽  
Yong Tian ◽  
Chao Jiao ◽  
...  
Keyword(s):  
Recent Progress ◽  
Photocatalytic Performance ◽  
Catalytic Performance ◽  
Future Research ◽  
Fuel Production ◽  
Theoretical Understanding ◽  
Research Activities ◽  
Composite Photocatalysts ◽  
The Stability ◽  
Exposed Facets

Ag3PO4as a photocatalyst has attracted enormous attention in recent years due to its great potential in harvesting solar energy for environmental purification and fuel production. The photocatalytic performance of Ag3PO4strongly depends on its morphology, exposed facets, and particle size. The effects of morphology and orientation of Ag3PO4on the catalytic performance and the efforts on the stability improvement of Ag3PO4are reviewed here. This paper also discusses the current theoretical understanding of photocatalytic mechanism of Ag3PO4, together with the recent progress towards developing Ag3PO4composite photocatalysts. The crucial issues that should be addressed in future research activities are finally highlighted.

scholarly journals Replacing a single atom accelerates the folding of a protein and increases its thermostability

2016 ◽  
Vol 14 (28) ◽  
pp. 6780-6785 ◽  
Author(s):  
Ulrich Arnold ◽  
Ronald T. Raines
Keyword(s):  
Substantial Effect ◽  
Single Atom ◽  
Native Structure ◽  
The Stability ◽  
Polypeptide Chains

The conformational attributes of proline can have a substantial effect on the folding of polypeptide chains into a native structure and on the stability of that structure.

scholarly journals Modulation of Mo-Fe-C sites over mesoscale diffusion-enhanced hollow sub-micro reactors toward boosted electrochemical water oxidation

2021 ◽  
Author(s):  
Feilong Gong ◽  
Mengmeng Liu ◽  
Lihua Gong ◽  
Sheng Ye ◽  
Qike Jiang ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Theoretical Calculations ◽  
Single Atom ◽  
Element Simulation ◽  
The Stability ◽  
Micro Reactors ◽  
Kinetics Of ◽  
Micro Reactor ◽  
Better Than ◽  
Diffusion Properties

Abstract Simultaneously engineering the mesoscale mass transfer and surface reactions on the electrode can promote the kinetics of oxygen evolution reaction (OER). Herein, we report the simultaneously modulation of the mesoscale diffusion and Mo-Fe-C sites formation over monodispersed hollow Fe@MoS2-C sub-micro reactors for boosted OER performance. According to finite element simulation and analysis, the hollow nanostructured MoS2-C host possessed much better mesoscale diffusion properties than its solid and yolk–shell counterparts. Notably, the sulfur vacancies and intercalated carbon in the sub-micro reactor offered a unique microenvironment for Fe anchoring on Mo-Fe-C sites. The stability and activity of the sites were revealed by theoretical calculations. The resultant Fe@MoS2-C presented an OER overpotential of 194 mV, which is much better than those of the Fe-based single-atom catalysts reported to data. Our monodispersed sub-micro reactor combined the advantage of mesoscale diffusion and single-atom sites, and it may have broad prospects for complex electrocatalytic reactions.

scholarly journals Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts

ACS Catalysis ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 3289-3297 ◽  
Author(s):  
Ya-Qiong Su ◽  
Yifan Wang ◽  
Jin-Xun Liu ◽  
Ivo A.W. Filot ◽  
Konstantinos Alexopoulos ◽  
...  
Keyword(s):  
Theoretical Approach ◽  
Single Atom ◽  
The Stability

The Stability of Sulfur Stabilized Pt Single Atom Electroatalyst

2020 ◽  
Vol MA2020-01 (46) ◽  
pp. 2660-2660
Author(s):  
Michael T. Y. Paul ◽  
Florian Dominik Speck ◽  
Francisco Ruiz Zepeda ◽  
Matija Gatalo ◽  
Nejc Hodnik ◽  
...  
Keyword(s):  
Single Atom ◽  
The Stability

scholarly journals The Stability of High Metal-Loading Pt1/Fe2O3 Single-Atom Catalyst Under Different Gas Environment

2017 ◽  
Vol 23 (S1) ◽  
pp. 1898-1899 ◽  
Author(s):  
Jingyue Liu ◽  
Sibin Duan ◽  
Rongming Wang
Keyword(s):  
Single Atom ◽  
Metal Loading ◽  
High Metal ◽  
Gas Environment ◽  
The Stability

The effect of coordination environment on the kinetic and thermodynamic stability of single-atom iron catalysts

2020 ◽  
Vol 22 (7) ◽  
pp. 3983-3989 ◽  
Author(s):  
Weijie Yang ◽  
Mingliang Zhao ◽  
Xunlei Ding ◽  
Kai Ma ◽  
Chongchong Wu ◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
High Loading ◽  
Single Atom ◽  
Iron Catalysts ◽  
Coordination Environment ◽  
The Stability

The stability of a single-atom catalyst is directly related to its preparation and applications, especially for high-loading single-atom catalysts.

scholarly journals Reducing the irreducible: Dispersed metal atoms facilitate reduction of irreducible oxides.

2021 ◽  
Author(s):  
Ville Korpelin ◽  
Marko M. Melander ◽  
Karoliina Honkala
Keyword(s):  
Metal Atom ◽  
Single Atom ◽  
Strong Interactions ◽  
Theoretical Understanding ◽  
Precise Control ◽  
Orbital Interactions ◽  
Metal Atoms ◽  
Catalytically Active ◽  
Reducible Oxides

Oxide reducibility is a central concept quantifying the role of the support in catalysis. While reducible oxides are often considered catalytically active, irreducible oxides are seen as inert supports. Enhancing the reducibility of irreducible oxides has, however, emerged as an effective way to increase their catalytic activity while retaining their inherent thermal stability. In this work, we focus on the prospect of using single metal atoms to increase the reducibility of a prototypical irreducible oxide, zirconia. Based on extensive self-consistent DFT+U calculations, we demonstrate that single metal atoms significantly improve and tune the surface reducibility of zirconia. Detailed analysis of the observed single atom induced reducibility allows us to attribute the enhanced reducibility to strong interactions between the metal atom and the electrons trapped in the vacancy, and d-p orbital interactions between the metal atom and oxygen. This analysis enables transferring the obtained theoretical understanding to other irreducible oxides as well. The detailed understanding of how oxide reducibility can be tuned offers precise control over the catalytic properties of metal--oxides.

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