在全球能源转型与“双碳”目标背景下,氢能作为清洁能源的重要性日益凸显。然而,传统制氢路径(灰氢、蓝氢、绿氢)面临碳排放或成本过高的挑战。天然氢气作为一种潜在的零碳、低成本氢源近年来受到广泛关注,但成藏机理特别是运移与富集机理尚不明确。综述了天然氢气的主要生成机理(地核和地幔脱气、水—岩反应、水的自然辐射分解)及其富集模型,指出当前研究对天然氢气在多孔介质中的微观运移行为认知不足。为弥补这一空白,采用分子动力学模拟方法,研究了天然氢气在高岭石纳米狭缝中的吸附与扩散行为。研究结果表明:天然氢气在高岭石表面的吸附以单层吸附为主,扩散系数随温度升高而增大;径向分布函数分析揭示高岭石中的Si原子与H2分子的相互作用最强。结论认为,研究成果从微观尺度揭示了氢气与黏土矿物的相互作用机制,为理解天然氢气的封存条件和成藏潜力提供了理论依据,对天然氢气的资源评价与勘探开发具有重要意义。

Against the backdrop of global energy transition and the “Dual Carbon” goals, the importance of hydrogen energy as a clean energy source is becoming increasingly prominent. However, conventional hydrogen production pathways (gray, blue, and green hydrogen) face challenges related to carbon emissions or high costs. Natural hydrogen has garnered significant attention in recent years as a potential zero-carbon, low-cost hydrogen source, but its enrichment mechanisms, particularly migration and accumulation, remain poorly understood. This paper reviews three primary generation mechanisms of natural hydrogen (core and mantle degassing, water-rock reactions, and water radiolysis) and its enrichment models, highlighting the current lack of understanding regarding hydrogen’s microscopic migration behavior in porous media. To address this gap, this study employs Molecular Dynamics (MD) simulations to investigate the adsorption and diffusion behavior of hydrogen within kaolinite nanopores. Simulation results indicate that hydrogen adsorption on the kaolinite surface is predominantly monolayer. The diffusion coefficient of hydrogen increases with temperature. Radial Distribution Function (RDF) analysis reveals that the silicon (Si) atoms in kaolinite exhibit the strongest interaction with H2 molecules. This research elucidates the interaction mechanisms between hydrogen and clay minerals at the microscopic scale, providing a theoretical basis for understanding the sealing conditions and accumulation potential of natural hydrogen, which is crucial for its resource assessment and exploration.