A new ReaxFF force field for the CO/O/CO2 system shows dense supercritical CO2 stabilizes CO2 from CO + O via third-body collisions, dissipating 133.9 kcal/mol excess energy over 112 ps on average.
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cond-mat.mtrl-sci 2years
2025 2verdicts
UNVERDICTED 2representative citing papers
DFT investigation computes properties of LaMg2H7 and identifies it as a candidate for hydrogen storage and thermal barrier coating applications.
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Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
A new ReaxFF force field for the CO/O/CO2 system shows dense supercritical CO2 stabilizes CO2 from CO + O via third-body collisions, dissipating 133.9 kcal/mol excess energy over 112 ps on average.
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Exploring the Physical Properties, Hydrogen Storage Capacity and Thermal Barrier Performance of LaMg2H7: A First-Principles Investigation
DFT investigation computes properties of LaMg2H7 and identifies it as a candidate for hydrogen storage and thermal barrier coating applications.