Breaking the Scaling Relationship of ORR on Carbon-based Single-atom Catalysts Through Building the Local Collaborative Structure

2021 ◽  
Author(s):  
Cehuang Fu ◽  
Liuxuan Luo ◽  
Lijun Yang ◽  
Shuiyun Shen ◽  
Guanghua Wei ◽  
...  
Keyword(s):  
Metal Atom ◽  
Single Atom ◽  
Active Structure ◽  
Scaling Relationship ◽  
Relationship Of ◽  
Collaborative Structure ◽  
Carbon Based

The structure of M-N4, on which a metal atom is anchored by 4 N atoms, is main active structure of N-doped carbon-based single atom catalysts (SACs). However, we still lack...

scholarly journals Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number

2021 ◽  
Author(s):  
Changhyeok Choi ◽  
Sungho Yoon ◽  
Yousung Jung
Keyword(s):  
Transition State ◽  
Coordination Number ◽  
Active Sites ◽  
Methane Activation ◽  
Single Atom ◽  
Scaling Relations ◽  
Scaling Relationship ◽  
Relationship Of

The scaling relationship of methane activation via a radical-like transition state shifts toward a more reactive region with decreasing coordination number of the active sites.

Single-atom catalysis in advanced oxidation processes for environmental remediation

2021 ◽  
Author(s):  
Yanan Shang ◽  
Xing Xu ◽  
Baoyu Gao ◽  
Shaobin Wang ◽  
Xiaoguang Duan
Keyword(s):  
Environmental Remediation ◽  
Advanced Oxidation Processes ◽  
Advanced Oxidation ◽  
Single Atom ◽  
Oxidation Processes ◽  
Recent Advances ◽  
Carbon Based ◽  
Advanced Oxidation Technologies

This review presents the recent advances in synthetic strategies, characterisation, and computations of carbon-based single-atom catalysts, as well as their innovative applications and mechanisms in advanced oxidation technologies.

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

Breaking the Limitation of Scaling Relationship By Dual Functions of Adsorbed O Atom on Non-Metal-Element-Doped Single Atom Catalyst

2021 ◽  
Vol MA2021-02 (49) ◽  
pp. 1449-1449
Author(s):  
Cehuang Fu ◽  
Liuxuan Luo ◽  
Lijun Yang ◽  
Shuiyun Shen ◽  
Guanghua Wei ◽  
...  
Keyword(s):  
Single Atom ◽  
Scaling Relationship ◽  
Metal Element ◽  
Dual Functions

scholarly journals Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Ya-Qiong Su ◽  
Long Zhang ◽  
Yifan Wang ◽  
Jin-Xun Liu ◽  
Valery Muravev ◽  
...  
Keyword(s):  
Metal Atom ◽  
Density Functional ◽  
Activation Barrier ◽  
Scaling Law ◽  
Precious Metals ◽  
Catalytic Performance ◽  
Single Atom ◽  
Atom Diffusion ◽  
Computational Screening ◽  
Metal Support

Abstract Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (Ebind) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on Ebind of a metal atom to the support and the cohesive energy of the bulk metal (Ec). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (Ebind)2/Ec in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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