Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations
Апстракт
Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar catalytic conditions as at the active site of the enzyme nitrogenase, the clusters are passivated with either S or N atoms. From calculated potential-energy profiles for the N(2) hydrogenation, we find that low-temperature synthesis of ammonia is viable at the clusters passivated by N atoms due to the strong binding energy of the N(2) molecule in the initial adsorption step.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 2009, 80, 7
DOI: 10.1103/PhysRevB.80.075407
ISSN: 1098-0121
WoS: 000269638900079
Scopus: 2-s2.0-70349118117
Институција/група
VinčaTY - JOUR AU - Šljivančanin, Željko AU - Brune, Harald AU - Pasquarello, Alfredo PY - 2009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3782 AB - Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar catalytic conditions as at the active site of the enzyme nitrogenase, the clusters are passivated with either S or N atoms. From calculated potential-energy profiles for the N(2) hydrogenation, we find that low-temperature synthesis of ammonia is viable at the clusters passivated by N atoms due to the strong binding energy of the N(2) molecule in the initial adsorption step. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations VL - 80 IS - 7 DO - 10.1103/PhysRevB.80.075407 ER -
@article{ author = "Šljivančanin, Željko and Brune, Harald and Pasquarello, Alfredo", year = "2009", abstract = "Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar catalytic conditions as at the active site of the enzyme nitrogenase, the clusters are passivated with either S or N atoms. From calculated potential-energy profiles for the N(2) hydrogenation, we find that low-temperature synthesis of ammonia is viable at the clusters passivated by N atoms due to the strong binding energy of the N(2) molecule in the initial adsorption step.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations", volume = "80", number = "7", doi = "10.1103/PhysRevB.80.075407" }
Šljivančanin, Ž., Brune, H.,& Pasquarello, A.. (2009). Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations. in Physical Review B: Condensed Matter and Materials Physics, 80(7). https://doi.org/10.1103/PhysRevB.80.075407
Šljivančanin Ž, Brune H, Pasquarello A. Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations. in Physical Review B: Condensed Matter and Materials Physics. 2009;80(7). doi:10.1103/PhysRevB.80.075407 .
Šljivančanin, Željko, Brune, Harald, Pasquarello, Alfredo, "Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations" in Physical Review B: Condensed Matter and Materials Physics, 80, no. 7 (2009), https://doi.org/10.1103/PhysRevB.80.075407 . .