First principle calculations on the adsorption of molecular H2 in the largest pore of Co[Fe(CN)5NO] and Ni[Fe(CN)5NO] metal nitroprussides. Effect of the charged cavities on the adsorption and H2-host interactions

First principle calculations on the adsorption of molecular H2 in the largest pore of Co[Fe(CN)5NO] and Ni[Fe(CN)5NO] metal nitroprussides. Effect of the charged cavities on the adsorption and H2-host interactions

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 114, March 2016, Pages 102-111

C. Morera-Boado, J.A. Reyes-Retana, M. Avila, I. Zumeta, H. Mikosch, C. Rodríguez,