Hydrogen generation from hydrazine on N4 moieties graphene embedded by vanadium metal, DFT calculation


KÜÇÜK H., Akca A.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1208, 2022 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1208
  • Publication Date: 2022
  • Doi Number: 10.1016/j.comptc.2021.113539
  • Journal Name: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded, Scopus, Chimica, INSPEC
  • Keywords: Hydrazine decomposition, Hydrogen generation, Single -atom catalysis, Graphene-like catalysis, Transition Metal-N4 Moieties in Graphene, DISSOCIATIVE ADSORPTION, DECOMPOSITION, CO, REDUCTION, CATALYSTS, EXCHANGE, SHEETS, SO2, NH3

Abstract

In this article, the catalytic effect of the VN4 on graphene has been studied for the decomposition of hydrazine (N2H4) with Density Functional Theory (DFT) calculations using DFT-D3 in the method of Grimme. The adsorb energy, a Bader charge transfer, charge density difference, and partial density of states were examined. Hydrazine decomposition is investigated in two different ways; the N-N bond cleavage for N2H4 -> NH2 +NH2 reaction and the N-H bond cleavage for N2H4 -> N2H3 +H to produce hydrogen production. According to our result, the gauche conformer of hydrazine is the most stable formation on the modified graphene surface. The interaction of hydrazine molecule with the surface is chemical adsorption through adding V impurity. The N-N bond split for V embedded surface has lower activation energy than that of the N-H bond cleavages. It is promising to investigate hydrogen generation from hydrazine on the high-performance graphene-like catalyst.