Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

Kumar, Manish; Dar, Manzoor Ahmad; Katiyar, Ankita; Agrawal, Ravi; Shenai, Prathamesh M.; Srinivasan, Varadharajan

doi:10.1039/d1cp05769c

Phys. Chem. Chem. Phys.

2022

DOI: 10.1039/d1cp05769c

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Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

Manish Kumar

Manzoor Ahmad Dar

Ankita Katiyar

et al.

Abstract: Methane has emerged as a promising fuel due to its abundance and clean combustion properties. It is also a raw material for various value added chemicals. However, the conversion of...

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Cited by 2 publications

References 43 publications

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Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation

Wang,

Shi,

Peng

et al. 2024

ACS Catal.

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Activating the C−H bond in methane represents a cornerstone challenge in catalytic research. While several supported metal oxide nanoclusters (MeO-NCs) have shown promise for this reaction, their optimal composition remains underexplored primarily due to the large number of possible compositions and their amorphous nature. This study addresses these challenges using computational approaches. Leveraging density functional theory (DFT) calculations, we began with a previously studied supported tetra-copper oxide nanocluster and systematically substituted its Cu sites with first-row transition metals (Mn, Fe, Co, Ni, and Zn). This process allowed us to examine the catalytic activity of 162 MeO-NCs with a variety of geometric and electronic structures, leading to 12 new compositions that outperformed the base nanocluster. Exploring the structure−activity relationships with machine learning, our analysis uncovered correlations between the intrinsic electronic and structural properties of the nanoclusters and the free energy barriers for methane activation despite the challenges posed by the structural flexibility of these amorphous nanoclusters. The results offer insights into the optimization of MeO-NCs for methane activation. Additionally, we developed a clustering model capable of distinguishing high-performing nanoclusters from less effective ones with strong tolerance to the interference from the structural flexibility of these amorphous nanoclusters. These findings help narrow down the material design space for more timeconsuming high-level quantum chemical calculations, offering a promising pathway toward advancing eco-friendly methane conversion.

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Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation

Wang,

Shi,

Peng

et al. 2024

ACS Catal.

View full text Add to dashboard Cite

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Contributions of Solar Photovoltaic Systems to Environmental and Socioeconomic Aspects of National Development—A Review

2022

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Presently, the world is undergoing exciting haste to install photovoltaic (PV) systems in industry, residential/commercial buildings, transportation, deserts, street lights, and many other applications. Solar photovoltaic energy systems are clean and reliable energy sources that are unlimited, unlike their fossil fuel counterparts. The energy market is rapidly growing globally with newly and cumulative installed capacities of about 37.6 GW and 139.6 GW, accounting for 53% and 55%, respectively, in 2017, making it one of the fastest-growing industries. The cumulative photovoltaic installations are projected to have reached 600 GW worldwide and are projected to reach 4500 GW by 2050 because of the strategies and policies of many countries. In 2021, more than three-quarters of the developed countries are now home to one solar installation. This article evaluates a critical and extensive review of the contributions of solar photovoltaic systems to national development. The approach follows all steps, starting with capturing photovoltaics on the Earth’s surface, then price reduction, load management, and socioeconomic impact of solar photovoltaic systems. From the study, it is found that the policies and strategies adopted by the leading countries, such as tax credits, capital subsidies, net-metering, VAT reduction, feed-in tariffs (FiTs), and renewable portfolio standards (RPS), have significantly helped in more installations. Additionally, the significant drop in photovoltaic module prices from 4731 $/W in 2010 to 883 $/W in 2020 has boosted the move for more installations. Based on the findings, approximately 10 million permanent employments would be put in place by advancing solar power across the globe annually.

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Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

Abstract: Methane has emerged as a promising fuel due to its abundance and clean combustion properties. It is also a raw material for various value added chemicals. However, the conversion of...

Cited by 2 publications

References 43 publications

Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation

Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation

Contributions of Solar Photovoltaic Systems to Environmental and Socioeconomic Aspects of National Development—A Review

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