A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory.

ABSTRACT: In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a dissociative mechanism. We have recently found, using DFT techniques, that on Co₃Mo₃N (111) surfaces, an associative mechanism in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These funda

SUBMITTER: Zeinalipour-Yazdi CD 

PROVIDER: S-EPMC8564627 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature