Role of facet in the competitive pathway of ethylene epoxidation

Nair, Aathira; Kenge, Nivedita; Joshi, Kavita

doi:10.1016/j.susc.2021.121954

Cited by 2 publications

(1 citation statement)

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“…[2] Silver-based surfaces serve as a potential catalyst for the selective epoxidation of ethylene. [26][27][28] However, pristine Ag surface is irrelevant for the selective propylene epoxidation because the allylic H abstraction predominates the O insertion in C=C. [2,9,29] Diverse other surfaces were explored to probe their potential for selective propylene epoxidation.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Selectivity of the Propylene Epoxidation Reaction on a Cu Monolayer Surface via Eley‐Rideal Mechanism

Sangolkar

Pawar

2022

ChemPhysChem

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The aerobic oxidation of propylene to selectively achieve propylene oxide (PO) is a challenging reaction in catalysis. Therefore, an active catalyst which shows enhanced PO selectivity is extremely desired. In the present investigation, an attempt has been made to explore the catalytic activity of a mono‐atomically thin two‐dimensional (2D) hexagonal (HX) Cu layer for selective propylene epoxidation using molecular O2 with the aid of density functional theory calculations. The results reveal that the conversion of propylene to PO via Eley‐Rideal mechanism is an exoergic and barrierless reaction on the O2 pre‐adsorbed Cu monolayer. The Pauli energy component plays a decisive role for barrierless reaction whereas the electrostatic and orbital contribution governs the energetic stability of PO. Car‐Parrinello molecular dynamics (CPMD) simulation reinforces the outcomes of climbing image nudged elastic band (CI‐NEB) calculation. Further, the formation of oxametallacycle OMC‐2 (0.47 eV) is kinetically favourable over OMC‐1 (0.87 eV) and AHS (0.50 eV) on O pre‐adsorbed 2D HX Cu. Interestingly, the energy barrier for the conversion of OMC‐2 to PO (0.70 eV) is considerably low in comparison with the acetone formation (0.90 eV). Therefore, it is worth to mention that the 2D HX Cu surface provides a promising platform for selective propylene epoxidation.

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