Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts
| العنوان: | Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts |
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| المؤلفون: | Qing Jiang, Wang Gao, Chenxu Zhao, Guo-Xu Zhang |
| المصدر: | Journal of Materials Chemistry A. 7:8210-8217 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Materials science, Renewable Energy, Sustainability and the Environment, Graphene, chemistry.chemical_element, 02 engineering and technology, General Chemistry, 021001 nanoscience & nanotechnology, law.invention, Catalysis, Metal, Adsorption, chemistry, Transition metal, law, visual_art, visual_art.visual_art_medium, Physical chemistry, General Materials Science, Reactivity (chemistry), Density functional theory, 0210 nano-technology, Tin |
| الوصف: | The CO2 electroreduction reaction (CRR) is impeded by the low selectivity and high limiting potential of catalysts. Embedding single metal catalysts (SMCs) in a two-dimensional substrate is a promising strategy to address these issues. Herein, we design a novel type of SMC based on two-dimensional InSe and transition metal atoms (M@2DInSe) using density functional theory calculations. Different from the known SMCs on graphene, TiC, and TiN, the adsorption energies of *CO and *COOH intermediates on most of the M@2DInSe systems obey the linear relationship established on transition metals, with the results on few candidates deviating from the relationship significantly. Besides, the adsorption energy values of *CO/*COOH on M@2DInSe systems are closer to the values on Cu(111), compared to their bulk counterparts. These characters originate from the hybridization between InSe and d-/s-bands of metal atoms. These properties allow us to quickly screen the catalytic reactivity of M@2DInSe and thus can accelerate the selection of the optimal candidates for CO, HCOOH, H2, and CH4 production. Our results provide a reasonable material design scheme for further theoretical research and propose promising candidates with high activity and selectivity for experimental work. |
| تدمد: | 2050-7496 2050-7488 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::a4ba28aaa5b6204b0a4dca169910344dTest https://doi.org/10.1039/c9ta00627cTest |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........a4ba28aaa5b6204b0a4dca169910344d |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20507496 20507488 |
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