Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts

2020 ◽  
Vol 8 (10) ◽  
pp. 5209-5216 ◽  
Author(s):  
Mohammad Zafari ◽  
Deepak Kumar ◽  
Muhammad Umer ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
High Throughput ◽  
High Throughput Screening ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Reduction ◽  
Computational Burden ◽  
Boron Doped

Machine learning (ML) methods would significantly reduce the computational burden of catalysts screening for nitrogen reduction reaction (NRR).

Efficient Modulation of Catalytic Performance of Electrocatalytic Nitrogen Reduction with Transition Metal Anchored N/O-codoped Graphene by Coordination Engineering

2021 ◽  
Author(s):  
Xiaolin Wang ◽  
Li-Ming Yang
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Catalytic Performance ◽  
Nitrogen Reduction ◽  
Highly Efficient ◽  
First Time

We for the first time report the discovery of a series of highly efficient electrocatalysts, i.e., transition metal anchored N/O-codoped graphene, for nitrogen fixation via high-throughput screening combined with first-principles...

scholarly journals A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation

Small Methods ◽  
2018 ◽  
Vol 3 (9) ◽  
pp. 1800376 ◽  
Author(s):  
Chongyi Ling ◽  
Yixin Ouyang ◽  
Qiang Li ◽  
Xiaowan Bai ◽  
Xin Mao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
High Throughput ◽  
High Throughput Screening ◽  
Single Atom

High-throughput screening of single metal atom anchored on N-doped boron phosphide for N2 reduction

Nanoscale ◽  
2021 ◽  
Author(s):  
Yibo Chen ◽  
Xinyu Zhang ◽  
Jiaqian Qin ◽  
Riping Liu
Keyword(s):  
Metal Atom ◽  
High Throughput ◽  
High Throughput Screening ◽  
Reduction Reaction ◽  
Ambient Condition ◽  
Nitrogen Reduction ◽  
Bosch Process ◽  
Highly Efficient ◽  
Boron Phosphide

Developing eco-friendly and highly-efficient catalysts for electrochemical nitrogen reduction reaction (NRR) under ambient condition to replace the energy-intensive and environment-polluting Haber-Bosch process is of great significance while remaining a long...

High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Nano Energy ◽  
2020 ◽  
Vol 68 ◽  
pp. 104304 ◽  
Author(s):  
Tong Yang ◽  
Ting Ting Song ◽  
Jun Zhou ◽  
Shijie Wang ◽  
Dongzhi Chi ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Molybdenum Disulfide ◽  
High Throughput ◽  
High Throughput Screening ◽  
Single Atom

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 Accelerating organic solar cell material's discovery: high-throughput screening and big data

2021 ◽  
Author(s):  
Xabier Rodríguez-Martínez ◽  
Enrique Pascual-San-José ◽  
Mariano Campoy-Quiles
Keyword(s):  
Machine Learning ◽  
Big Data ◽  
High Throughput ◽  
Organic Solar Cells ◽  
High Throughput Screening ◽  
Organic Solar Cell ◽  
State Of The Art ◽  
Review Article ◽  
Machine Learning Algorithms ◽  
Device Optimization

This review article presents the state-of-the-art in high-throughput computational and experimental screening routines with application in organic solar cells, including materials discovery, device optimization and machine-learning algorithms.

High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

2021 ◽  
Author(s):  
Guokui Zheng ◽  
Yanle Li ◽  
Xu Qian ◽  
Ge Yao ◽  
Ziqi Tian ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Single Atom ◽  
Single Atom Alloy

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.

Sign in / Sign up

Export Citation Format

Share Document