Conversion of carbon dioxide to a novel molecule NCNBO− mediated by NbBN2− anions at room temperature

Literature Information

Publication Date 2021-09-14
DOI 10.1039/D1CP03613K
Impact Factor 3.676
Authors

Lan-Ye Chu, Ming Wang, Jia-Bi Ma


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Abstract

The activation of carbon dioxide (CO2) mediated by NbBN2− cluster anions under the conditions of thermal collision has been investigated by time-of-flight mass spectrometry combined with density functional theory calculations. Two CO double bonds in the CO2 molecule are completely broken and two C–N bonds are further generated to form the novel molecule NCNBO−. To the best of our knowledge, this new molecule is synthesized and reported for the first time. In addition, one oxygen atom transfer channel produces another product, NbBN2O−. Both of the Nb and B atoms in NbBN2− donate electrons to reduce CO2, and the carbon atom originating from CO2 serves as an electron reservoir. The reaction of NbB− with N2 was also investigated theoretically, and the formation of NbBN2− from this reaction is thermodynamically and kinetically quite favorable, indicating that NCNBO− might be produced from the coupling of N2 and CO2 mediated by NbB− anions.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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