Modelling the effect of surface charging on plasma synthesis of ammonia using DFT

Aditya Dilip Lele, Yijie Xu, Yiguang Ju

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Non-equilibrium plasma has been found to have a synergistic effect on catalytic synthesis of NH3. The non-equilibrium plasma and catalyst surface together could affect NH3 synthesis through several mechanisms. Charging of the catalyst surface in the presence of non-equilibrium plasma is one such mechanism. We employed density functional theory (DFT) calculations to understand the effect of surface charge on surface reactivity of γ-Al2O3 supported single metal atom catalysts and a metal cluster. We investigated the effect of surface charge on adsorption energies of common adsorbates involved in NH3 synthesis. It is found that adsorption energy of N, N2, H, H2, NH and NH2 on metal atoms increases by up to ∼1.2 eV, whereas NH3 desorption is increased by up to 0.45 eV upon surface charging. The present results provide a new mechanism of plasma enhanced catalysis potentially explaining why Ni, Pt and Co have better catalytic performance compared to Ru and Fe in ammonia plasma catalysis. Furthermore, we found that the correlations between adsorption energies of adsorbates change significantly with surface charging.

Original languageEnglish (US)
Pages (from-to)9453-9461
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number12
StatePublished - Mar 6 2024

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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