Effect of Increased Molecular Force Attraction of NiO (Nickel Oxide) on the Kinetic and Potential Energy of H2O Molecules for Efficient H2O Splitting into H2 Gas

Abstract

Nickel oxide (NiO) is a material used due to its remarkable chemical stability, magnetic properties, and electrical characteristics molecules. One notable feature of NiO is its unreactive surface with water (H2O), making it an ideal candidate for use as a cathode in the electrolysis process to produce hydrogen (H2) gas. During electrolyte process, H₂ is produced through the oxidation reaction at the anode and the reduction reaction at the cathode. Despite its potential, the detailed mechanism of H2O molecule decomposition using a NiO electrode remains inadequately explained. This research aims to elucidate the increased energy arising from the attractive forces between NiO and H2O molecules. To investigate these attractive forces, simulations were conducted to understand the chemical characteristics of the molecules, including bond lengths, bond angles, and their properties. The results indicated that the use of NiO electrode could increase the potential and kinetic energy of H₂O molecules. This energy increase is attributed to the formation of specific polar and non-polar bonds. Specifically, polar bonds were formed between (1) the nickel (Ni) atom in NiO molecules and the oxygen (O) atom in the H₂O molecules and (2) the O atom in NiO molecules and the H atom in the H₂O molecules. Non-polar bonds were formed between (1) the H atom in the H₂O molecules and the Ni atom in NiO molecules, and (2) the O atom in NiO molecules and the O atom in H₂O molecules. This study highlights how these interactions help in the electrolysis process by enabling the efficient breakdown of water molecules and the production of hydrogen gas