Pristine and ruthenium-doped TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si113.svg" display="inline" id="d1e1249"><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> nanoclusters for nitrogen reduction reaction: Ab initio study of structure and adsorption
نویسندگان
چکیده
The Haber-Bosch process has been the workhorse of ammonia synthesis for more than a century, but its environmental cost instigated search greener methods nitrogen activation. Photocatalysis using doped titanium dioxide (TiO 2 ) stands out as promising method. In this work, we explore electronic properties pristine and Ru-loaded TiO clusters activation nitrogen, hydrogen on these clusters. We study effect cluster size role Ru their capabilities. show that loading with enhanced fixation ability, yet it does not influence adsorption ammonia, avoiding catalyst poisoning. • Nitrogen was studied over nanoclusters. Density functional theory used to obtain desired results. doping improves ability are candidates photocatalytic fixation.
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ژورنال
عنوان ژورنال: Fuel
سال: 2023
ISSN: ['0016-2361', '1873-7153']
DOI: https://doi.org/10.1016/j.fuel.2022.126451