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 (

إن تعقيد تغير المناخ وآثاره على أداء النظم الإيكولوجية يترك عواقب جسيمة على البيئة البشرية، بسبب الترابط الوثيق ما بين المجتمعات وبيئتها، ومن بين هذه العواقب هو نزوح السكان وظهور فئة جديدة تعرف بأسم ـ اللاجئين البيئيين ـ الذي هو بلا شك واحدة من التأثيرات المباشرة التي يصعب إدارتها بسبب ضخامة حجمها. لقد تسببت الكوارث المرتبطة بالمناخ بهجرة ما يقارب 20 مليون نسمة في عام 2008 وفقاً للأمم المتحدة، بينما تشير التقدي

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl