Nonclassical hydrides of Ni+ in ZSM-5 zeolite structures: A hybrid DFT study

► DFT calculations suggest the formation of (η2-H2)2Ni+ complex in ZSM-5 zeolite. ► Its spectral features are in a very good agreement with experimental data. ► Associated thermodynamics favour ambient temperature formation/decomposition. ► The complex may serve as a model in the design of novel hydride materials.