Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study.

Hydrogen interaction with metal atoms is of prime focus for many energy related applications like hydrogen storage, hydrogen evolution using catalysis, Although hydrogen binding with many main group alkaline and transition metals is quite well understood, its binding properties with lanthanides are not well reported. In this article, by density functional theory studies, we show how a rare earth metal, cerium, binds with hydrogen when decorated over a heteropolar 2D material, hexagonal boron nitride. Each cerium adatom is found to bind eight hydrogen molecules which is a much higher number than has been reported for transition metal atoms. However, the highest binding energy occurs at four hydrogen molecules. This anomaly, therefore, is investigated in the present article using first-principles calculations. The number density of hydrogen molecules adsorbed over the cerium adatom is explained by investigating the electronic charge volume interactions owing to a unique geometrical arrangement of the guest hydrogen molecules. The importance of geometrical encapsulation in enhancing electronic interactions is explained.