Skoltech scientists have made a groundbreaking discovery by identifying over 200 carbon-oxygen compounds with significant energy potential, some of which rival the explosive power of TNT. This research opens up new possibilities for non-nitrogen-based explosives and has implications for energy storage, space exploration, and chemical research. The study highlights the untapped potential of carbon-oxygen chemistry, which has traditionally been overshadowed by nitrogen-based compounds in high-energy applications.

The researchers conducted a theoretical analysis of molecules formed exclusively by oxygen and carbon atoms, expanding beyond the familiar carbon dioxide and carbon monoxide. These newly identified compounds, known as oxocarbons, exhibit properties that make them valuable for a range of fields, including industrial explosives, rocket propellants, battery technologies, and even biochemical studies. Published in Materials Today Energy, the study was supported by a Russian Science Foundation grant and revealed dozens of previously unreported molecules with remarkable energy characteristics.

Among these compounds, the team identified 32 with explosive potential, including C₄O₈, C₄O₉, C₆O₁₂, and C₆O₁₃. Some of these molecules release up to 81% of the energy produced by TNT during decomposition. This marks a significant advancement in high-energy-density materials (HEDMs), which are critical for developing more efficient propellants and explosives. Unlike traditional nitrogen-based materials such as TNT or ammonium perchlorate, these oxocarbons rely on alternative decomposition pathways involving carbon dioxide rather than nitrogen gas.

The study also explored why these compounds are so energetically favorable. According to Elizaveta Vaneeva, an MSc student at Skoltech and the study's lead author, the bond energy in carbon monoxide (CO) is higher than that in nitrogen gas (N₂). This insight led to the hypothesis that certain oxocarbons could release more energy when decomposing into CO or CO₂. The findings confirmed that some oxocarbons indeed achieve this efficiency, paving the way for entirely new classes of nitrogen-free explosives.

To explain the stability and feasibility of these compounds, the researchers introduced the concept of "magicity." This approach evaluates a molecule's energy relative to similar configurations with slightly different atomic compositions. Molecules deemed "magic" are energetically more stable than their neighbors and are thus more likely to form naturally. This method not only provides insights into molecular stability but also aids in predicting which oxocarbons are most suitable for synthesis.

Beyond their explosive potential, oxocarbons hold promise for diverse applications. They could serve as advanced materials for lithium-ion battery electrodes, contribute to atmospheric chemistry studies, and help analyze combustion products from common fuels like kerosene or ethanol. Additionally, their presence is hypothesized in interstellar environments and planetary atmospheres, making them relevant to astrophysical research.

This discovery represents a significant step forward in understanding carbon-oxygen chemistry. By uncovering a "molecular zoo" of previously unknown compounds with wide-ranging applications, Skoltech researchers have expanded the boundaries of molecular diversity and opened new avenues for scientific exploration in both fundamental research and practical technologies.

Citations:

Skolkovo Institute of Science and Technology. “Rivaling TNT: Scientists Discover Bizarre “Magic Molecules” With Explosive Potential.” SciTechDaily, 5 April 2025, https://scitechdaily.com/rivaling-tnt-scientists-discover-bizarre-magic-molecules-with-explosive-potential/. Accessed 6 April 2025.