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 Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 974
Author(s):  
Bing Han ◽  
Haihong Meng ◽  
Fengyu Li ◽  
Jingxiang Zhao
Keyword(s):  
Nitrogen Fixation ◽  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Ammonia Gas ◽  
Nitrogen Reduction ◽  
Single Cluster ◽  
Excellent Catalytic Performance ◽  
Production Of Ammonia

Under the current double challenge of energy and the environment, an effective nitrogen reduction reaction (NRR) has become a very urgent need. However, the largest production of ammonia gas today is carried out by the Haber–Bosch process, which has many disadvantages, among which energy consumption and air pollution are typical. As the best alternative procedure, electrochemistry has received extensive attention. In this paper, a catalyst loaded with Fe3 clusters on the two-dimensional material C2N (Fe3@C2N) is proposed to achieve effective electrochemical NRR, and our first-principles calculations reveal that the stable Fe3@C2N exhibits excellent catalytic performance for electrochemical nitrogen fixation with a limiting potential of 0.57 eV, while also suppressing the major competing hydrogen evolution reaction. Our findings will open a new door for the development of non-precious single-cluster catalysts for effective nitrogen reduction reactions.

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).

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...

Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

2020 ◽  
Vol 22 (25) ◽  
pp. 13981-13988 ◽  
Author(s):  
Yao Tan ◽  
Ying Xu ◽  
Zhimin Ao
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Computational Study ◽  
Reduction Reaction ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Effective Catalyst

In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.

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

High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation

Nano Letters ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1871-1878 ◽  
Author(s):  
Xingshuai Lv ◽  
Wei Wei ◽  
Baibiao Huang ◽  
Ying Dai ◽  
Thomas Frauenheim
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Throughput ◽  
High Throughput Screening ◽  
Dual Atom

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

High Throughput Screening of Highly Efficient Non-fullerene Acceptor based Organic Solar Cells Assisted by a Multi-Dataset Scientific Robot

2019 ◽  
Author(s):  
Enrique Pascual-San-José ◽  
Xabier Rodríguez-Martínez ◽  
Fei Zhuping ◽  
Martin Heeney ◽  
Roger Guimerà-Manrique ◽  
...  
Keyword(s):  
Solar Cells ◽  
High Throughput ◽  
Organic Solar Cells ◽  
High Throughput Screening ◽  
Highly Efficient

scholarly journals High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Byung Chul Yeo ◽  
Hyunji Nam ◽  
Hyobin Nam ◽  
Min-Cheol Kim ◽  
Hong Woo Lee ◽  
...  
Keyword(s):  
High Throughput ◽  
Bimetallic Catalysts ◽  
High Throughput Screening ◽  
Direct Synthesis ◽  
Catalytic Performance ◽  
Platinum Group Metals ◽  
Pt Catalyst ◽  
Electronic Density ◽  
Bimetallic Alloy ◽  
Screening Protocol

AbstractTo accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.

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