Reaction mechanism of sodium with hydrogen fluoride in the formation of sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer

To understand the detailed reaction mechanisms and sodium with hydrogen fluoride, theoretical investigations were carried out. The results suggest that the reaction between Na and HF leads to the formation sodium fluoride salt NaF and hydrogen gas. The detailed reaction mechanism of this process was discussed and illustrated. The resultant NaF can further form larger cluster like (NaF) 4 tetramer, and NaF as well as (NaF) 4 tetramer can adsorb HF molecule to form strong complex, and the adsorption mechanism was also uncovered.