First-principles insights into ammonia decomposition on the MoN(0001) surface
Kun Yuan, Pengju Hao, Xiaolin Li, Yang Zhou, Jianbo Zhang, Shengwen Zhong
Abstract
After NH 3 adsorbed on the surface of MoN, one H atom was firstly removed to form NH 2 , and two adjacent NH 2 molecules would combine to form N 2 H 4 molecules, which leads to the step by step decomposition into N 2 .
Topics & Concepts
ChemistryDecompositionMoleculeAmmoniaAdsorptionAtom (system on chip)Surface (topology)Computational chemistryPhysical chemistryOrganic chemistryGeometryComputer scienceMathematicsEmbedded systemAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceHydrogen Storage and Materials