Density functional theory-based investigation of HCN and NH₃ formation mechanisms during phenylalanine pyrolysis.

ABSTRACT: As sludge pyrolysis produces large amounts of toxic NH₃ and HCN, many works have studied nitrogen transfer during this process, commonly employing amino acids as models of sludge protein. Herein, density functional theory is used to probe the production of HCN and NH₃ during the pyrolysis of phenylalanine as a model, revealing the existence of two formation paths for each gas. In the first (lower-energy-barrier) NH₃ formation path, the hydrogen bonding-assisted transfer of carboxyl group hydrogen to the amino group is followed by direct NH₃ generation via decarboxylation, and the second (higher-energy-barrier) path features decarboxylation followed by the transfer of carboxyl group hydrogen to the adjacent carbon atom to form phenethylamin

SUBMITTER: Sun B 

PROVIDER: S-EPMC9055650 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature