Hydrogen peroxide is an important material for bleaching agent in paper production related to the low price and environmentally friendly chemical. The current production of H2O2 is well-known as indirect synthesis, which uses danger anthraquinone. The synthesis was improved by using the direct reaction of H2 and O2 on Pd or PdAu alloy's catalyst surface and has been known as direct synthesis. The current catalyst used is Pd-Au, but it has limited availability in nature. Therefore we need the alternative of Pd-Au. We investigated Ni alloyed with Pd for the new H2O2 direct synthesis catalyst using a density functional theory approach. We selected the O adsorption to screen the catalysts and compared the species adsorption trend on the surfaces of PdNi and the proven catalysts such as Pd, PdAu, and PdHg. Since the trend of O adsorption on the PdAu and PdNi is similar, it can be concluded that the catalytic selectivity of PdNi equal with PdAu. Further, the stability of PdNi alloy was explored by calculating the binding and compared it with Pd, which leads to the conclusion that PdNi can be a good catalyst for H2O2 synthesis.

Hydrogen has been concerned to be ideal clean energy. However, some challenges have to be addressed before hydrogen will become an available energy carrier. For instance, the volumetric energy of hydrogen has an issue such as controlling in ambient conditions with reliable utilities. Recently, carbon based materials such as graphene and carbon nanotubes have been designed for hydrogen storage due to their large surface area, lightweight, and tunable properties. Controlling the binding strength of metal atoms with that of the boron (B) and nitrogen (N) co-doped graphene (BNDG) surface is an essential issue in applying hydrogen storage. Recent studies have shown that the bonding strength between the metal atom and the substrate can be controlled using an external electric field. In this study, we have considered BNDG and investigated its hydrogen storage capacity by decorating different metal atoms. We utilize the DFT calculations study to investigate the hydrogen storage properties materials. By applying an external electric field on the Ti3 decorated BNDG sheet, we have demonstrated that the adsorption energy of H2 molecules can increase substantially and thereby tune the overall hydrogen storage capacity.