Machine learning: accelerating materials development for energy storage and conversion

A Chen, X Zhang, Z Zhou - InfoMat, 2020‏ - Wiley Online Library
With the development of modern society, the requirement for energy has become
increasingly important on a global scale. Therefore, the exploration of novel materials for …

Activity and selectivity trends in electrocatalytic nitrate reduction on transition metals

JX Liu, D Richards, N Singh, BR Goldsmith - Acs Catalysis, 2019‏ - ACS Publications
Electrocatalytic reduction is a promising approach to remediate nitrate (NO3–), one of the
world's most widespread water pollutants. In the present work, we elucidate activity and …

Cobalt carbide nanoprisms for direct production of lower olefins from syngas

L Zhong, F Yu, Y An, Y Zhao, Y Sun, Z Li, T Lin, Y Lin… - Nature, 2016‏ - nature.com
Lower olefins—generally referring to ethylene, propylene and butylene—are basic carbon-
based building blocks that are widely used in the chemical industry, and are traditionally …

[PDF][PDF] Machine learning for heterogeneous catalyst design and discovery

BR Goldsmith, J Esterhuizen, JX Liu, CJ Bartel… - 2018‏ - deepblue.lib.umich.edu
Advances in machine learning (ML) are making a large impact in many fields, including:
artificial intelligence, 1 materials science, 2, 3 and chemical engineering. 4 Generally, ML …

Direct conversion of CO and H2O to hydrocarbons at atmospheric pressure using a TiO2−x/Ni photothermal catalyst

X Qin, M Xu, J Guan, L Feng, Y Xu, L Zheng, M Wang… - Nature Energy, 2024‏ - nature.com
Hydrocarbon fuels can be synthesized from CO and water via Kölbel–Engelhardt synthesis,
a thermocatalytic process in which temperatures of≥ 200° C and elevated pressures are …

Efficient Base-Metal NiMn/TiO2 Catalyst for CO2 Methanation

WL Vrijburg, E Moioli, W Chen, M Zhang… - Acs …, 2019‏ - ACS Publications
Energy storage solutions are a vital component of the global transition toward renewable
energy sources. The power-to-gas (PtG) concept, which stores surplus renewable energy in …

Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC

JX Liu, HY Su, DP Sun, BY Zhang… - Journal of the American …, 2013‏ - ACS Publications
Identifying the structure sensitivity of catalysts in reactions, such as Fischer–Tropsch
synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in …

High alcohols synthesis via Fischer–Tropsch reaction at cobalt metal/carbide interface

YP Pei, JX Liu, YH Zhao, YJ Ding, T Liu, WD Dong… - ACS …, 2015‏ - ACS Publications
Utilization of nonprecious transition metals for high alcohols synthesis is of a great
importance in heterogeneous catalysis. We synthesized successfully cobalt metal-carbide …

Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods

NV Orupattur, SH Mushrif, V Prasad - Computational Materials Science, 2020‏ - Elsevier
First principles-based molecular modelling plays a crucial role in the development of novel
catalytic materials and in the investigation of catalytic chemical reactions. However, the …

[HTML][HTML] Optimum Cu nanoparticle catalysts for CO2 hydrogenation towards methanol

X Zhang, JX Liu, B Zijlstra, IAW Filot, Z Zhou, S Sun… - Nano Energy, 2018‏ - Elsevier
Understanding the mechanism of CO 2 hydrogenation to methanol is important in the
context of renewable energy storage from societal and technological point of view. We use …