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The hydrogenolysis pathways of piperidine (a), cis-2-MP (b) and (c) cis-2,6-DMP on MoP(001), including the addition of a surface H atom to N atom and sequent C–N bond cleavage. Parameters follow the same notation as in Fig. 4, respectively
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The denitrification mechanisms of piperidine, 2-methylpiperidine (2-MP), and 2,6-dimethylpiperidine (2,6-DMP) on MoP(001) were studied using self-consistent periodic density functional theory (DFT). These molecules located at Mo top site via the N atom and the molecular planes parallel with MoP surface. The energy barrier of the C–N bond cleavage o...
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Citations
... This reaction is endothermic by 20.7 kcal/mol and involves a high energy barrier of 47.1 kcal/mol. 44 In the following step, piperidinium represents the IS8 and the C-N bond in TS8 rupturing revealed by stretching C 2 -N bond length by 2.5 Å, producing C 5 H 10 NH 2 (FS8). This reaction comprises an energy barrier of 23.4 kcal/mol and an exothermic reaction energy of 45.2 kcal/mol. ...
... Figure 17 displays the IS, TS, and FS species of this step. 44 Further hydrogenation steps are carried out until the end up of this process by the formation of pentane (C 5 H 12 ) and ammonia (NH 3 ). 45 The co-adsorbed (C 5 H 10 NH 2 ) with an atomic hydrogen that was positioned at the 3-fold fcc nitrogen unoccupied position resulted in the creation of IS9. ...
Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
