The mechanism of adsorption of nitride by heteratom Ga[Al]Y molecular sieve was simula-ted by means of Giant Canonical Monte Carlo(GCMC)and density functional theory(DFT)using Materi-als Studio software.According to Mulliken and Hirshfeld population analysis,the order of charge transfer number of metal atoms was determined.The relative electrophilicity of Ga[Al]Y molecular sieve was the strongest when adsorbing pyridine,and was the weakest when adsorbing quinoline.By comparing the ad-sorption energy and adsorption distance of the two adsorption configurations,it was found that Ga[Al]Y molecular sieve was mainly horizontal adsorption configurations.The absolute order of adsorption energy was pyridine>aniline>quinoline,and the order of intermolecular distance was quinoline>aniline>pyri-dine.According to the simulation results of adsorption isotherm,the maximum adsorption capacity of Ga[Al]Y molecular sieve at three temperatures(288 K,293 K,298 K)for pyridine was higher than that of aniline and quinoline.
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