Theoretical Study of Ability of Boron Nitride Nanocone to Oxidation of Sulfur Monoxide.

Xuewu Zuo,Milad Janghorban Lariche,Meysam Najafi,Jia-Bao Liu,Kourosh Behradfar

doi:10.17344/acsi.2017.3924

Abstract

In recent years, the discovery of suitable catalyst to oxidation of sulfur monoxide (SO) in normal temperature is a major concern in the industry. In this study, in first step; the boron nitride nanocone (BNNC) with Ge were doped and the surface of Ge-BNNC by using of the O2 molecule were activated. In second step; oxidation of SO on surface of Ge-BNNC through the Langmuir Hinshelwood (LH) and Eley Rideal (ER) mechanisms was investigated. Calculated data reveal that surface of O2-Ge-BNNC oxide the SO molecule with Ge-BNNC-O-O* + SO → Ge-BNNC-O-O*-SO → Ge-BNNC-O* + SO2 and Ge-BNNC-O* + SO → Ge-BNNC + SO2 reactions. It can be concluded, the energy barrier of LH mechanism to oxidation of SO on Ge-BNNC is lower than ER mechanism. Finally, the Ge-BNNC is acceptable catalyst with low price and high performance to oxidation of SO in normal temperature.

Highlights

The DFT method used to sulfur monoxide (SO) oxidation on activated Ge-boron nitride nanocone (BNNC) surface via Langmuir Hinshelwood (LH) and Eley Rideal (ER) mechanisms
Results indicated that Ge-BNNC can be an efficient catalyst to SO oxidation with low cost in normal temperature
Results show that O2 adsorption on Ge-BNNC surface cause greater effects on properties of Ge-BNNC

Summary

Introduction

Industries, mines and factories product the toxic gases that removing of produced toxic gases by oxidation reactions are important to reduce air pollution.[1,2,3] In recent years, researchers were done various works to oxidation of the toxic gases via catalysts with high performance.[4,5,6]In industry, catalysts containing various metals have great activity, proper performance and high sensitivity and dispersed metal catalysts were used in vital chemical reactions, generally.[7,8,9] Previous works about oxidation of important toxic gases via metal catalysts proved that metal catalysts were expensive and they have great energy barrier and they needed high temperature to have appropriate efficiency.[10,11,12]In order to overcome mentioned problems and discover the novel catalyst with low price, high stability and high action in normal temperature; the nano clusters and nanostructures as catalysts of oxidation reactions of important toxic gases were used.[13,14,15,16,17,18]Recently many of nanostructures because of their remarkable properties such as big surface-to-volume relationship, comfort of adopting and functionalization, high efficiency in normal temperature were used as sensor of toxic gases.[19,20,21] Previous studies show that functionalization of nanostructures via organic groups and doping of nanostructures via suitable metal atoms can improve the physical and chemical properties of nanostructures. Results indicated that adopted-metals on the nanostructure surface can improve the rate and quality of oxidation reaction of toxic gases, significantly.[31,32,33] In LH mechanism the oxygen molecule (O2) and SO were adsorbed on surface of catalyst and in surface of catalyst an intermediate state were formed and sulfur dioxide (SO2) were separated. Results proved that metal-adopted nanostructures were acceptable catalysts with high performance and lower energy barrier.[37,38,39,40] metal-adopted nanostructures can propose the novel high performance and low price catalysts for toxic gases oxidation at normal temperature.[41,42,43]

Results

Conclusion