scholarly journals Single Particle Hopping as an Indicator for Evaluating Electrocatalysts

2022 ◽  
Author(s):  
Jungang Wang ◽  
Linjuan Zhang ◽  
Jing Xie ◽  
Di Li
Keyword(s):  
Single Particle ◽  
High Throughput Screening ◽  
Phase Interface ◽  
Vertical Motion ◽  
Catalytic Performance ◽  
Side Reactions ◽  
Imaging Method ◽  
Gas Evolution ◽  
Particle Imaging ◽  
Multi Phase

Abstract Design and screening electrocatalysts for gas evolution reactions suffer from scanty understanding of multi-phase processes at the electrode-electrolyte interface. Due to the complexity of multi-phase interface, it is still a great challenge to capture gas evolution dynamics under operando condition to precisely portray the intrinsic catalytic performance of interface. Here, we establish a single particle imaging method to real time monitor a potential-dependent vertical motion or hopping of electrocatalysts induced by electrogenerated gas nanobubbles. The hopping feature of single particle is closely correlated with intrinsic activities of electrocatalysts, thus is developed to be an indicator to evaluate gas evolution performance of various electrocatalysts. This optical indicator diminishes interferences from heterogeneous morphologies, non-Faradaic processes and parasitic side reactions that are unavoidable in conventional electrochemical measurements, therefore enables precise evaluation and high-throughput screening of catalysts for gas evolution systems.

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.

scholarly journals An encryption–decryption framework to validating single-particle imaging

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhou Shen ◽  
Colin Zhi Wei Teo ◽  
Kartik Ayyer ◽  
N. Duane Loh
Keyword(s):  
Conceptual Framework ◽  
Single Particle ◽  
Latent Variables ◽  
Ground Truth ◽  
Resolving Power ◽  
Validation Measure ◽  
Encryption Decryption ◽  
Diffraction Patterns ◽  
Particle Imaging ◽  
Single Particle Imaging

AbstractWe propose an encryption–decryption framework for validating diffraction intensity volumes reconstructed using single-particle imaging (SPI) with X-ray free-electron lasers (XFELs) when the ground truth volume is absent. This conceptual framework exploits each reconstructed volumes’ ability to decipher latent variables (e.g. orientations) of unseen sentinel diffraction patterns. Using this framework, we quantify novel measures of orientation disconcurrence, inconsistency, and disagreement between the decryptions by two independently reconstructed volumes. We also study how these measures can be used to define data sufficiency and its relation to spatial resolution, and the practical consequences of focusing XFEL pulses to smaller foci. This conceptual framework overcomes critical ambiguities in using Fourier Shell Correlation (FSC) as a validation measure for SPI. Finally, we show how this encryption-decryption framework naturally leads to an information-theoretic reformulation of the resolving power of XFEL-SPI, which we hope will lead to principled frameworks for experiment and instrument design.

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 Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments

IUCrJ ◽  
2021 ◽  
Vol 8 (6) ◽  
Author(s):  
Miklós Tegze ◽  
Gábor Bortel
Keyword(s):  
Intensity Distribution ◽  
Single Particle ◽  
Free Electron ◽  
Free Electron Laser ◽  
Biological Molecules ◽  
Crucial Step ◽  
X Ray ◽  
Diffraction Patterns ◽  
Particle Imaging ◽  
Single Particle Imaging

In single-particle imaging (SPI) experiments, diffraction patterns of identical particles are recorded. The particles are injected into the X-ray free-electron laser (XFEL) beam in random orientations. The crucial step of the data processing of SPI is finding the orientations of the recorded diffraction patterns in reciprocal space and reconstructing the 3D intensity distribution. Here, two orientation methods are compared: the expansion maximization compression (EMC) algorithm and the correlation maximization (CM) algorithm. To investigate the efficiency, reliability and accuracy of the methods at various XFEL pulse fluences, simulated diffraction patterns of biological molecules are used.

scholarly journals Virus detection and identification in minutes using single-particle imaging and deep learning

2020 ◽  
Author(s):  
Nicolas Shiaelis ◽  
Alexander Tometzki ◽  
Leon Peto ◽  
Andrew McMahon ◽  
Christof Hepp ◽  
...  
Keyword(s):  
Neural Network ◽  
Deep Learning ◽  
Single Particle ◽  
Virus Detection ◽  
Diagnostic Methods ◽  
Clinical Samples ◽  
Promising Alternative ◽  
Detection And Identification ◽  
Particle Imaging ◽  
Single Particle Imaging

AbstractThe increasing frequency and magnitude of viral outbreaks in recent decades, epitomized by the current COVID-19 pandemic, has resulted in an urgent need for rapid and sensitive viral diagnostic methods. Here, we present a methodology for virus detection and identification that uses a convolutional neural network to distinguish between microscopy images of single intact particles of different viruses. Our assay achieves labeling, imaging and virus identification in less than five minutes and does not require any lysis, purification or amplification steps. The trained neural network was able to differentiate SARS-CoV-2 from negative clinical samples, as well as from other common respiratory pathogens such as influenza and seasonal human coronaviruses, with high accuracy. Single-particle imaging combined with deep learning offers a promising alternative to traditional viral diagnostic methods, and has the potential for significant impact.

scholarly journals The study of full cone spray using interferometric particle imaging method

2012 ◽  
Vol 25 ◽  
pp. 01033 ◽  
Author(s):  
Darina Jašíková ◽  
Michal Kotek ◽  
Tadeáš Lenc ◽  
Václav Kopecký
Keyword(s):  
Imaging Method ◽  
Particle Imaging
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