First Principle Study of Hydrazine and OH- Co-Adsorption on Ni(111) in High Coverage System

Andam Deatama Refino; Mohammad Kemal Agusta; Hermawan Kresno Dipojono; Nugraha Nugraha

doi:10.4028/www.scientific.net/AMR.893.35

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 893First Principle Study of Hydrazine and OH-...

First Principle Study of Hydrazine and OH^- Co-Adsorption on Ni(111) in High Coverage System

Abstract:

Theoretical investigation of co-adsorption process between hydrazine (N₂H₄) and OH^- on Ni(111) is performed using density functional theory. OH^- adsorption mechanisms at various adsorption sites as well as its interaction with hydrazine in various conformations (anti, cis, and gauche) are studied. The stability of OH^- adsorption on nickel surface is significantly influenced by the presence of hydrazine molecule. Among the three conformations of hydrazine, OH^- adsorption on nickel surface doesn't occur in cis conformation. Otherwise, co-adsorption occurs in system with gauche and anti conformation. In anti system, hydrazine conformation is transformed during relaxation process and forms gauche conformation as the most stable configuration of the system.

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Periodical:

Advanced Materials Research (Volume 893)

Pages:

35-38

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.893.35

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Online since:

February 2014

Authors:

Andam Deatama Refino*, Mohammad Kemal Agusta, Hermawan Kresno Dipojono, Nugraha Nugraha

Keywords:

Co-Adsorption, Density Functional Theory (DFT), Hydrazine, Nickel(111), OH^-

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References

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