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Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N 2 O reduction by CO or SO 2 molecule: A computational study
Author(s) -
Esrafili Mehdi D.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25646
Subject(s) - nanosheet , vacancy defect , molecule , catalysis , dissociation (chemistry) , boron nitride , moiety , materials science , boron , atom (system on chip) , chemistry , metal , crystallography , nanotechnology , stereochemistry , organic chemistry , computer science , embedded system , metallurgy
The low‐temperature reduction of N 2 O plays a significant role for solving the growing environmental and health issues caused by emission of this greenhouse gas. The aim of this study is to investigate the possible reaction pathways for the reduction of N 2 O by CO or SO 2 molecule over Si‐doped boron nitride nanosheet (Si‐BNNS). According to our results, a B or N‐vacancy defect in BN sheet could be able to greatly stabilize the single Si adatom. The relatively large diffusion barrier for the Si atom over the defective BN sheet also indicates Si‐BNNS is stable enough to be utilized in catalytic reduction of N 2 O. The large charge‐transfer from the surface to N 2 O leads to the spontaneous dissociation of this molecule into N 2 molecule and an activated oxygen atom (O ads ). The O ads moiety is then eliminated by CO or SO 2 molecule. The calculated activation energies and reaction energies reveal that the Si atom located on top of the B‐vacancy site has a large catalytic activity toward the reduction of N 2 O by CO or SO 2 .