First Principles Investigation of Adsorption Mechanisms and Charge Redistribution for CH4/Ni(111) Surface
Liquefied natural gas (LNG) is predominantly methane (CH4), and the characterization of its interaction to metallic materials (e.g., nickel) is important for evaluating structural stability during cryogenic storage and transport. Using density functional theory within the GGA–PBE framework as implemented in QuantumATK...