چکیده (انگلیسی):

Our aim is to find the kind of adsorption (physisorption or chemisorption) existent, where the interaction of one metal atom (Ni, Pd, Pt) with one hydrogen molecule is achieved for modeling potential energy surface using DFT approach. This molecular modeling is developed when attacking a metal atom with a hydrogen molecule. Attack starts at 10 Å considered as infinite distance for determining the energies step by step of 1 Å approaches of hydrogen to metal. The new metal–hydrogen molecule also called complex or intermediary is located at the minimum between the attractive and repulsive part of the potential energy curve of interaction. The adsorption energy and equilibrium distance corresponds to insert metal atoms in gas molecules. This study analyzes the interaction metal-hydrogen and compares with other researches. The metal-hydrogen interaction is at least useful in high-tech electronic materials, fuel cells, hydrogen batteries, and catalysis.