Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation

ChemCatChem ◽  
2021 ◽  
Author(s):  
Amrish Kumar ◽  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Manojkumar Ramteke ◽  
Tuhin S. Khan ◽  
...  
Keyword(s):  
Machine Learning ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Single Atom Alloys

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

In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling

2020 ◽  
Vol 8 (1) ◽  
pp. 107-123 ◽  
Author(s):  
Shivam Saxena ◽  
Tuhin Suvra Khan ◽  
Fatima Jalid ◽  
Manojkumar Ramteke ◽  
M. Ali Haider
Keyword(s):  
Machine Learning ◽  
Ab Initio ◽  
High Throughput ◽  
Material Properties ◽  
In Silico ◽  
High Throughput Screening ◽  
Chemical Engineering ◽  
Materials Science ◽  
Single Atom ◽  
Single Atom Alloys

The advent of machine learning (ML) techniques in solving problems related to materials science and chemical engineering is driving expectations to give faster predictions of material properties.

scholarly journals Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations

2022 ◽  
Author(s):  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Tuhin Suvra Khan ◽  
Mohammad Ali Haider
Keyword(s):  
Kinetic Model ◽  
Ab Initio ◽  
Oxidative Dehydrogenation ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Ab Initio Simulations ◽  
Single Atom Alloys

An ab initio micro-kinetic model (MKM) is constructed to understand the reactivity trend of single atom alloys (SAAs) of Cu and Au for non-oxidative dehydrogenation (NODH) of ethanol to produce...

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.

Catalytic activity of palladium-doped silver dilute nanoalloys for formate oxidation from a theoretical perspective

2019 ◽  
Vol 21 (40) ◽  
pp. 22598-22610 ◽  
Author(s):  
Nan Zhang ◽  
Fuyi Chen ◽  
Longfei Guo
Keyword(s):  
Catalytic Activity ◽  
Oxidation Reaction ◽  
Theoretical Perspective ◽  
Single Atom ◽  
High Catalytic Activity ◽  
Formate Oxidation ◽  
First Time ◽  
Single Atom Alloys

We demonstrate for the first time that the Pd1Ag single-atom alloys exhibit a high catalytic activity for formate oxidation reaction.

PdCu single atom alloys supported on alumina for the selective hydrogenation of furfural

2021 ◽  
pp. 120652
Author(s):  
Mohammed J. Islam ◽  
Marta Granollers Mesa ◽  
Amin Osatiashtiani ◽  
Jinesh C. Manayil ◽  
Mark A. Isaacs ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Single Atom Alloys

Machine learning: The trends of developing high-efficiency single-atom materials

2021 ◽  
Vol 1 (1) ◽  
pp. 24-26
Author(s):  
Jiarui Yang ◽  
Wen-Hao Li ◽  
Dingsheng Wang
Keyword(s):  
Machine Learning ◽  
High Efficiency ◽  
Single Atom

Unravelling the Origin of Bifunctional OER/ORR Activity for Single-Atom Catalysts Supported on C2N by DFT and Machine Learning

2021 ◽  
Author(s):  
Yiran Ying ◽  
Ke Fan ◽  
Xin Luo ◽  
Jinli Qiao ◽  
Haitao Huang
Keyword(s):  
Machine Learning ◽  
Fuel Cells ◽  
Oxygen Evolution ◽  
High Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Orr Activity

Designing high-performance bifunctional oxygen evolution/reduction reaction (OER/ORR) catalysts is a newly emerged topic with wide applications in metal-air batteries and fuel cells. Herein, we report a group of (27) single-atom...

scholarly journals Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111)

2018 ◽  
Vol 149 (22) ◽  
pp. 224701 ◽  
Author(s):  
Nick Gerrits ◽  
Davide Migliorini ◽  
Geert-Jan Kroes
Keyword(s):  
Single Atom ◽  
Single Atom Alloys
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