Machine Learning in Screening High Performance Electrocatalysts for CO2 Reduction

N Zhang, B Yang, K Liu, H Li, G Chen, X Qiu… - Small …, 2021 - Wiley Online Library
Converting CO2 into carbon‐based fuels is promising for relieving the greenhouse gas
effect and the energy crisis. However, the selectivity and efficiency of current electrocatalysts …

Catalysts informatics: paradigm shift towards data-driven catalyst design

K Takahashi, J Ohyama, S Nishimura… - Chemical …, 2023 - pubs.rsc.org
Designing catalysts is a challenging matter as catalysts are involved with various factors that
impact synthesis, catalysts, reactor and reaction. In order to overcome these difficulties …

The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts

R Tran, J Lan, M Shuaibi, BM Wood, S Goyal… - ACS …, 2023 - ACS Publications
The development of machine learning models for electrocatalysts requires a broad set of
training data to enable their use across a wide variety of materials. One class of materials …

The value of negative results in data-driven catalysis research

T Taniike, K Takahashi - Nature Catalysis, 2023 - nature.com
Data science and machine learning have the potential to accelerate the discovery of
effective catalysts; however, these approaches are currently held back by the issue of …

A unified research data infrastructure for catalysis research–challenges and concepts

C Wulf, M Beller, T Boenisch, O Deutschmann… - …, 2021 - Wiley Online Library
Modern research methods produce large amounts of scientifically valuable data. Tools to
process and analyze such data have advanced rapidly. Yet, access to large amounts of high …

Achieving digital catalysis: strategies for data acquisition, storage and use

CP Marshall, J Schumann… - Angewandte Chemie …, 2023 - Wiley Online Library
Heterogeneous catalysis is an important area of research that generates data as intricate as
the phenomenon itself. Complexity is inherently coupled to the function of the catalyst and …

Synthesis of heterogeneous catalysts in catalyst informatics to bridge experiment and high-throughput calculation

K Takahashi, L Takahashi, SD Le… - Journal of the …, 2022 - ACS Publications
The coupling of high-throughput calculations with catalyst informatics is proposed as an
alternative way to design heterogeneous catalysts. High-throughput first-principles …

[HTML][HTML] Inspirational perspectives and principles on the use of catalysts to create sustainability

J García-Serna, R Piñero-Hernanz, D Durán-Martín - Catalysis Today, 2022 - Elsevier
Most of the products on which our welfare state is based are composed of chemicals. The
growth of the world's population, its ageing and the continuous improvement of welfare state …

Learning catalyst design based on bias-free data set for oxidative coupling of methane

TN Nguyen, S Nakanowatari, TP Nhat Tran… - ACS …, 2021 - ACS Publications
Combinatorial catalyst design is hardly generalizable, and the empirical aspect of the
research has biased the literature data toward accidentally found combinations. Here, 300 …

Micromixing performance and residence time distribution in a miniaturized magnetic reactor: experimental investigation and machine learning modeling

Q Chen, J Deng, G Luo - Industrial & Engineering Chemistry …, 2023 - ACS Publications
Miniaturization of mixers is a hot topic in process intensification, but efficient mixing at
operational conditions with relatively large viscosity μ and large flow rate ratio R between …