Nitrogen Activation in a Mars–van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N
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چکیده
منابع مشابه
Nitrogen Activation in a Mars−van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N
Co3Mo3N is one of the most active catalysts for ammonia synthesis; however, little is known about the atomistic details of N2 adsorption and activation. Here we examine whether N2 can adsorb and activate at nitrogen surface vacancies. We have identified the most favorable sites for surface nitrogen vacancy formation and have calculated vacancy formation free energies (and concentrations) taking...
متن کاملLow‐T Mechanisms of Ammonia Synthesis on Co3Mo3N
Dispersion-corrected periodic DFT calculations have been applied to elucidate the Langmuir−Hinshelwood (dissociative) and an Eley− Rideal/Mars−van Krevelen (associative) mechanism for ammonia synthesis over Co3Mo3N surfaces, in the presence of surface defects. Comparison of the two distinct mechanisms clearly suggests that apart from the conventional dissociative mechanism, there is another mec...
متن کاملA Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N
NNH2, can also readily form on Co3Mo3N surfaces via the Eley–Rideal chemisorption of H2 on a pre-adsorbed N2 at nitrogen vacancies. Based on this intermediate a new heterogeneous mechanism for hydrazine synthesis is studied. The highest relative barrier for this heterogeneous catalysed process is 213 kJ/mol for Co3Mo3N containing nitrogen vacancies, clearly pointing towards a low-energy process...
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Ru/Al2O3 catalysts were prepared by conventional incipient wetness impregnation as well as colloid deposition of RuCl3 precursor via in situ reduction with ethylene glycol (polyol) method on alumina support. The samples were characterized by TEM, XRD and TPR techniques. The catalytic performance tests were carried out in a fixed-bed micro-reactor under diffe...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2015
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.5b06811