Accelerated discovery of CO2 electrocatalysts using active machine learning

Zhong, Miao; Tran, Kevin; Min, Yimeng; Wang, Chuanhao; Wang, Ziyun; Dinh, Cao-Thang; Luna, Phil De; Yu, Zongqian; Rasouli, Armin Sedighian; Brodersen, Peter M.; Sun, Song; Voznyy, Oleksandr; Tan, Chih Shan; Askerka, Mikhail; Che, Fanglin; Liu, Min; Seifitokaldani, Ali; Pang, Yuanjie; Lo, Shou-Chih; Ip, Alexander H.; Ulissi, Zachary W.; Sargent, Edward H.

doi:10.1038/s41586-020-2242-8

Cited by 880 publications

(693 citation statements)

References 30 publications

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“…(41) In a typical application of ML, large datasets (often results from thousands of DFT calculations) are used for statistical regression analyses with ML methods to identify the most accurately parametrized model for the dataset. A well-trained ML model should successfully interpolate within the chemical/materials space of the training data and be useful for screening molecular/material properties for hypothetical homogeneous (42,43) and/or heterogeneous (44,45) catalyst active sites across larger regions of chemical and materials space than is accessible with DFT calculations alone. Complementary to ML approaches, theoretical schemes such as alchemical perturbation DFT allow rapid screening of adsorbate binding energies (46) with minimal pre-calculated reference data and low computational cost.…”

Section: The Origins Of Divergent Reactivity Between Eams and Pgmsmentioning

confidence: 99%

Using nature’s blueprint to expand catalysis with Earth-abundant metals

Bullock

Chen

Gagliardi

et al. 2020

Science

329

278

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Numerous redox transformations that are essential to life are catalyzed by metalloenzymes that feature Earth-abundant metals. In contrast, platinum-group metals have been the cornerstone of many industrial catalytic reactions for decades, providing high activity, thermal stability, and tolerance to chemical poisons. We assert that nature’s blueprint provides the fundamental principles for vastly expanding the use of abundant metals in catalysis. We highlight the key physical properties of abundant metals that distinguish them from precious metals, and we look to nature to understand how the inherent attributes of abundant metals can be embraced to produce highly efficient catalysts for reactions crucial to the sustainable production and transformation of fuels and chemicals.

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Section: The Origins Of Divergent Reactivity Between Eams and Pgmsmentioning

confidence: 99%

Using nature’s blueprint to expand catalysis with Earth-abundant metals

Bullock

Chen

Gagliardi

et al. 2020

Science

329

278

View full text Add to dashboard Cite

show abstract

“… 131 − 133 On the other hand, a similar array of computational technologies including high-throughput and automated computational simulations and reaction modeling coupled with machine learning algorithms also start to enable the theoretical understanding and prediction of new catalysts. 134 − 136 The applicability of the above experimental and computational technologies in designing industrially relevant heterogeneous catalysts vary due to their greater complexity and stringent requirements. Nevertheless, these new technologies hold great potential in revolutionizing the way that industrial catalysts have been traditionally developed, and thus great progress can be expected in this research.…”

Section: Summary and Perspectivementioning

confidence: 99%

Novel Heterogeneous Catalysts for CO₂ Hydrogenation to Liquid Fuels

et al. 2020

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Carbon dioxide (CO 2 ) hydrogenation to liquid fuels including gasoline, jet fuel, diesel, methanol, ethanol, and other higher alcohols via heterogeneous catalysis, using renewable energy, not only effectively alleviates environmental problems caused by massive CO 2 emissions, but also reduces our excessive dependence on fossil fuels. In this Outlook, we review the latest development in the design of novel and very promising heterogeneous catalysts for direct CO 2 hydrogenation to methanol, liquid hydrocarbons, and higher alcohols. Compared with methanol production, the synthesis of products with two or more carbons (C 2+ ) faces greater challenges. Highly efficient synthesis of C 2+ products from CO 2 hydrogenation can be achieved by a reaction coupling strategy that first converts CO 2 to carbon monoxide or methanol and then conducts a C–C coupling reaction over a bifunctional/multifunctional catalyst. Apart from the catalytic performance, unique catalyst design ideas, and structure–performance relationship, we also discuss current challenges in catalyst development and perspectives for industrial applications.

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“…These optimizations ultimately result in high energy efficiencies, product selectivities, and a reduction to operational costs. [154][155][156][157][158][159][160] An additional benet of ow cell electrolyzers is the translatability of their results to modern industrial practices. Generalized ow cell setups include a gas diffusion layer (GDL) which is directly exposed to the electrolyte solution (Fig.…”

Section: Enhanced Heterogeneous Amine Molecular Catalysts Using Ow Cmentioning

confidence: 99%