Abstract: The transition to clean energy relies on natural gas as a bridge fuel, with methane hydrates representing a vast potential source. Hydrate extraction methods, including depressurization, thermal stimulation, and chemical injection, enable gas recovery but pose environmental risks such as seabed collapse, ecosystem disturbance, and chemical leakage. An alternative strategy is CO₂ injection, which allows simultaneous methane extraction and carbon sequestration through guest molecule substitution. However, the molecular mechanisms remain unclear. This study employs molecular dynamics simulations to compare CO₂ and CH₄ hydrate dissociation, examining diffusion, structural dynamics, semi-dissociation, and CO₂-CH₄ hydrate exchange to better understand the processes driving environmentally sustainable hydrate exploitation.