High-Throughput Screening of Bicationic Redox Materials for Chemical Looping Ammonia Synthesis.

ABSTRACT: Ammonia recently has gained increasing attention as a carrier for the efficient and safe usage of hydrogen to further advance the hydrogen economy. However, there is a pressing need to develop new ammonia synthesis techniques to overcome the problem of intense energy consumption associated with the widely used Haber-Bosch process. Chemical looping ammonia synthesis (CLAS) is a promising approach to tackle this problem, but the ideal redox materials to drive these chemical looping processes are yet to be discovered. Here, by mining the well-established MP database, the reaction free energies for CLAS involving 1699 bicationic inorganic redox pairs are screened to comprehensively investigate their potentials as efficient redox materials in four different CLAS schemes. A state-of-the-art mach

SUBMITTER: Fan J 

PROVIDER: S-EPMC9507380 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature