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Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.

ABSTRACT: In this work, a theoretical investigation of the effects caused by the doping of C₂₀ with silicon (Si) atom as well as the adsorption of CO, CO₂ and N₂ gases to C₂₀ and C₁₉Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C₁₉Si system. The ability of C₂₀ and C₁₉Si to adsorb CO, CO₂ and N₂ gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C₁₉Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C₁₉Si is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and C₁₉Si changes in nature from a physical adsorption to a partial covalent character interaction.

SUBMITTER: Lemos Silva RA

PROVIDER: S-EPMC9105219 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.

Lemos Silva Rodrigo A RA Scalabrini Machado Daniel F DF Nunes Rodrigues Núbia Maria NM de Oliveira Heibbe C B HCB Ribeiro Luciano L da Silva Filho Demétrio A DA

Molecules (Basel, Switzerland) 20220506 9

In this work, a theoretical investigation of the effects caused by the doping of C20 with silicon (Si) atom as well as the adsorption of CO, CO2 and N2 gases to C20 and C19Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C19Si system. The ability of C20 and C19Si to ...[more]

PMID: 35566318

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Project description:BackgroundThe urban sewer system is an important component of urban water infrastructure for sewage collection and transportation, and in-sewer transportation of sewage can cause multitudinous contaminant degradations which lead to formation of gaseous products. Although the greenhouse gases of methane and carbon dioxide have been confirmed to consist in the gaseous products, the mechanisms of greenhouse gas generation were unclear and the significances of greenhouse gases emission from sewers were generally underestimated.ResultsIn this study, 3 years of monitoring was conducted to evaluate the greenhouse gases emission in 37-km-long urban sewer systems covering 13 km2. The results showed that the emission of carbon dioxide and methane was extensively existing in sewers, and especially, exhibited a characteristic of regional difference. In order to reveal the formation mechanism of carbon dioxide and methane in sewers, the metagenomic approach was utilized to analyze the annotated pathways and homologous bio-enzymes, and it indicated that fourteen pivotal annotated pathways were involved in the carbon dioxide and methane generation. According to the metagenomics and 3-year monitoring results, the total amounts of carbon dioxide and methane emission in sewers were calculated by the transformation venation of contaminants (such as methyl alcohol, methylamine and acetic acid along branch sewer, sub-main sewer and main sewer, respectively). The calculation results showed that the total greenhouse gas emissions in sewer were calculated to be 199 t/day in Xi'an, and if scaling up as population proportion, the greenhouse gas emission from sewer systems in China could be 30,685 t/day. Comparing with the greenhouse gas emissions from different metropolises (New York City, London and Tokyo) and industries (dairy farms, automobile production and steel enterprises), the amount of greenhouse gases produced by the urban sewer system is much higher.ConclusionsThis study revealed the transformation pathways of contaminants which promoted the generation of greenhouse gases in sewers. Based on this analysis, the greenhouse gas emissions along sewer systems were calculated. The results indicate that the greenhouse gas emission from sewer systems is non-negligible, and should be attracted sufficient attention.

Dataset Information

Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.

Publications

Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.

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