Direct design of active catalysts for low temperature oxidative coupling of methane <i>via</i> machine learning and data mining

Ohyama, Junya; Kinoshita, Takaaki; Funada, Eri; Yoshida, Hiroshi; Machida, Masato; Nishimura, Shun; Uno, Takeaki; Fujima, Jun; Miyazato, Itsuki; Takahashi, Lauren; Takahashi, Keisuke

doi:10.1039/d0cy01751e

Cited by 24 publications

(29 citation statements)

References 29 publications

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“…One experimental approach in this area could be the design of the library of the potential catalysts based on the literature of oxidative methane coupling, in order to test the reliable relationships between the performance of catalysts and the synergistic combinations within the broad material combinations [ 32 ]. Data mining supported by artificial intelligence was used in the search for catalysts for the low-temperature oxidative coupling of methane [ 33 ].…”

Section: Property Production In Drug and Catalyst Designmentioning

confidence: 99%

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Lach

Zhdan

Smoliński

et al. 2021

IJMS

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(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or drug candidates in online databases. In contrast, there is not a single database that registers a real conversion, TON or TOF data for catalysts. All of the data are molecular descriptors or material properties, which are mainly of a calculation origin. (2) Results: Here, we explain the reason for this. We reviewed the data handling and sharing problems in the design and discovery of catalyst candidates particularly, material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design and the online databases for catalyst design. (3) Conclusions: Material design requires a property prediction step. This can only be achieved based on the registered real property measurement. In reality, in catalyst design and discovery, we can observe either a severe functional property deficit or even property famine.

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Section: Property Production In Drug and Catalyst Designmentioning

confidence: 99%

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Lach

Zhdan

Smoliński

et al. 2021

IJMS

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“…4) 장 우수한 것으로 증명되었다. [20] (Fig. 5) 우 C 2 가스의 선택도가 향상되었으며, [23] Gd, Y, Zr 및 V이 도핑 될 경우에는 상대적으로 낮은 온도에 해당되 는 773-973 K에서 메탄 전환율과 C 2 가스의 선택도 을 모두 증가하는 것이 보고 되었다.…”

Section: Ceramistunclassified

Research Trends in Development of Highly Active Single Metal Oxide Catalyst for Oxidative Coupling of Methane

Choi¹,

Koo²

2021

Ceramist

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The conversion of methane to a value-added chemical is important for methane utilization and industrial demand for primary chemicals. Oxidative coupling of methane (OCM) to C2 hydrocarbons is one of the most attractive ways to use natural gas. However, it is difficult to obtain higher C2 yield in classic OCM reaction due to a favorable COx formation. Regarding this, various catalysts for OCM have been studied to fulfill desirable C2 yields. In this review, we briefly overview the single metal oxide types of OCM catalysts (alkaline-earth metal oxides and rare-earth metal oxides) and highlight the characteristics of catalysts in OCM reaction such as methane activation, surface basicity and lattice oxygen.

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“…The main reason for this observation is seen in the presence of different oxygen species with very different reactivity profiles. Therefore, many strategies have been tested for improving their performance in high throughput screening tests, rational approaches, and theoretical studies (Lee and Oyama, 1988;McFarland and Metiu, 2013;Zhang et al, 2020;Ohyama et al, 2021). The most promising approach for controlling the activation mechanism of oxygen and thereby the selectivity of OCM is the doping of the metal oxides with aliovalent ions, generating either a source or a sink for electrons within the material (Voskresenskaya et al, 1995).…”

Section: Introductionmentioning

confidence: 99%

Transition-Metal-Doping of CaO as Catalyst for the OCM Reaction, a Reality Check

et al. 2022

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In this study, first-row transition metal-doped calcium oxide materials (Mn, Ni, Cr, Co., and Zn) were synthesized, characterized, and tested for the OCM reaction. Doped carbonate precursors were prepared by a co-precipitation method. The synthesis parameters were optimized to yield materials with a pure calcite phase, which was verified by XRD. EPR measurements on the doped CaO materials indicate a successful substitution of Ca2+ with transition metal ions in the CaO lattice. The materials were tested for their performance in the OCM reaction, where a beneficial effect towards selectivity and activity effect could be observed for Mn, Ni, and Zn-doped samples, where the selectivity of Co- and Cr-doped CaO was strongly reduced. The optimum doping concentration could be identified in the range of 0.04-0.10 atom%, showing the strongest decrease in the apparent activation energy, as well as the maximum increase in selectivity.

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Direct design of active catalysts for low temperature oxidative coupling of methane via machine learning and data mining

Abstract: Direct design of low temperature oxidative coupling of methane (OCM) catalysts is proposed via machine learning and data mining. 58 OCM catalysts are experimentally synthesized and evaluated. Collected 58 data...

Cited by 24 publications

References 29 publications

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Research Trends in Development of Highly Active Single Metal Oxide Catalyst for Oxidative Coupling of Methane

Transition-Metal-Doping of CaO as Catalyst for the OCM Reaction, a Reality Check

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