Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution

Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations

“…As an important species on prebiotic earth, HCN can initialize a complex reaction network with many synthetic routes and is thought to play a critical role in the origin of life. Considerable efforts have been made to study the reactions of this species, including the HCN polymerization reaction , and bimolecular reactions , between HCN and H 2 O. Vanka et al used the ab initio high-temperature and high-pressure nanoreactor method to study the system comprising dozens of HCN and H 2 O compounds. Therefore, we attempted to study the reaction network of this system.…”