Journal
APPLIED SURFACE SCIENCE
Volume 544, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148776
Keywords
Single atom catalyst; Boron nitride nanotubes; Metal doping; DFT; N2O reduction
Categories
Funding
- National Natural Science Foundation of China [21403003, 21403004, 19100198]
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The research found that Cr/BNNT single atom catalyst can simultaneously remove N2O and CO gases with high efficiency and application prospects. In the reaction, the Cr atom acts as an electron bridge through its 3d orbital, playing an important role in activating N2O and CO molecules. Meanwhile, BNNT support with high redox stability can act as an electron reservoir, aiding the overall reaction.
The removal of harmful N2O and CO in one step has attracted extensive research interest. Here, we studied the feasibility of N2O + CO reaction on single atom catalysts (SACs) supported on defective boron nitride nanotube (BNNT) by means of density functional theory (DFT) calculations. The Cr single atom catalyst which can avoid catalyst poisoning was screened from five low-price transition metal atoms (Ti, Cr, Mn, Fe, and Co) based on the adsorption strength of reactant and product on catalyst. The stepwise mechanism was considered which reveals the reaction path involves N2O decomposition, CO oxidation and CO2 desorption. The rate-limiting step is CO2 desorption with the desorption barrier of 0.42 eV. Along the reaction path, optimized structures and electronic property analyses indicate Cr atom acts as bridge to transfer electron due to its 3d orbital, which plays an important role in activation of N2O and CO molecules. Meanwhile, BNNT support with high redox stability acts as electron reservoir, withdrawing or donating electron, to facilitate the whole reaction. Therefore, Cr/BNNT is proposed to be a promising and highly efficient catalyst for eliminating environmentally unfriendly N2O and CO gases simultaneously.
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