U.edu.cn (Y.W.)Citation: Kou, X.; Jin, J.; Wang, Y.; Li, Y.; Hou, F. The Catalysis Impact of Na and Point Defect on NO Heterogeneous Adsorption on Carbon during HighSodium Zhundong Coal Reburning: Structures, Interactions and Thermodynamic Characteristics. Catalysts 2021, 11, 1046. https:// doi.org/10.3390/catal11091046 Academic Editor: Panagiotis G. Smirniotis Received: 8 August 2021 Accepted: 27 August 2021 Published: 29 AugustAbstract: The reburning method inside a furnace, a important technique to reduce NOx emissions, is usually a heterogeneous reaction for the duration of coal combustion, in which the heterogeneous adsorption is dominant. Zhundong coal with a high content material of alkali metal can enhance the reburning procedure. Melagatran In stock within this paper, the influence of sodium plus a defect on NO heterogeneous adsorption was studied by the density functional theory, and also the thermodynamic characteristic was also analyzed. The results indicate that the binding power for NO adsorption around the pristine graphene surface (grapheneNO), Nadecorated pristine graphene surface (grapheneNaNO), defect graphene surface (gsvNO) and Nadecorated defect graphene (gsvNaNO) is 5.86, 137.12, 48.94 and 74.85 kJ/mol, respectively, and that the heterogeneous adsorption is definitely an exothermic reaction. Additionally, except for covalent bonds of C and N, C and O for gsvNO, other interactions are a closedshell 1, primarily based on the evaluation of AIM, ELF and IGM. The area of electron localization for NO is grapheneNaNO gsvNaNO gsvNO grapheneNO. The dispersion interaction could be the primary interaction force among NO and also the pristine graphene surface. The g index for the atom pairs about N and O around the pristine graphene surface is also the smallest. The density of spikes at grapheneNaNO is larger than that at gsvNaNO. Furthermore, the thermodynamics characteristic showed that the reaction equilibrium continual of grapheneNO is significantly less than these around the other surfaces under the identical temperature. Hence, NO around the pristine graphene surface is definitely the most hard to adsorb, but the presence of sodium in addition to a defect structure can market its adsorption. Keywords and phrases: catalysis; NO; highsodium Zhundong coal reburningPublisher’s Note: MDPI stays neutral with regard to jurisdictional claims in Published maps and institutional affiliations.1. Introduction NOx , a widespread pollutant in the chemical and energy sector, may cause environmental difficulties including acid rain and haze. Within the power business, NOx typically current inside the type of NO is primarily brought on by the combustion of fossil fuels including coal. The staged combustion approach as an effective clean combustion course of action has been extensively made use of for lowNOx combustion technologies. In the course of staged combustion, the reburning procedure inside the furnace is among the important signifies to cut down NOx emissions, as well as the graphitized coke is formed within the reburning zone [1,2]. Coal will be the primary key power in China, and Zhundong coalfield located in Xinjiang is often a huge openpit coal mine using a storage capacity of hundreds of billions of tons, in accordance with new discovery. The estimated reserves of 390 billion tons make it China’s biggest totally packed coal field [3], which has abundantCopyright: 2021 by the authors. Licensee MDPI, Basel, Switzerland. This short article is an open access report distributed beneath the terms and conditions with the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).Catalysts 2021, 11, 1046. https://doi.org/10.3390/catalhttps://www.mdpi.com/journal/catalystsCata.