The nitrogen oxides (NO_x) produced by the high-temperature combustion of coal in coal-fired power plants cause serious pollution to the environment, and the control of NO_x pollutant emission has become a common action around the world. The char-NO heterogeneous reduction reaction that occurs in the reburning zone of the boiler is common during coal combustion process. However, because of the complex chemical structure and composition of char as well as the gas-solid composition in the combustion reaction, the mechanism of the char-NO heterogeneous reduction reaction is not yet clear. In this paper, the research on the char-NO heterogeneous reduction reaction by the density functional theory was summarized. The mechanism of the char-NO reaction was reviewed based on the char model, NO adsorption methods, reaction pathways and the different intermediates produced in reaction pathways. The influence mechanism of CO and minerals on NO heterogeneous reduction was also analyzed. It is pointed out that the oxygen groups and active sites on the edge of the char model are beneficial to NO reduction reaction. The intermediates such as HCN, N₂O and NH₃ are produced by different reaction pathways. CO and catalytic metals can promote the char-NO reaction by increasing the reactive sites, reducing the reaction energy barrier and increasing the reaction rate, which provides a theoretical basis for the improvement of NO heterogeneous reduction reaction mechanism and the control of NO_x emission.

燃煤电厂煤炭高温燃烧产生的氮氧化物（NO _{x ）对环境造成严重污染，对NO x的控制}污染物排放已成为世界各国的共同行动。在燃煤过程中，锅炉再燃区发生的炭-NO非均相还原反应很常见。然而，由于炭的化学结构和组成复杂，燃烧反应中的气固组成也不同，因此炭-NO非均相还原反应的机理尚不清楚。本文总结了密度泛函理论对char-NO非均相还原反应的研究。从炭模型、NO吸附方法、反应途径以及反应途径中产生的不同中间体等方面对炭-NO反应的机理进行了综述。还分析了CO和矿物对NO非均相还原的影响机理。指出炭模型边缘的氧基团和活性位点有利于NO还原反应。HCN、N等中间体₂ O和NH ₃由不同的反应途径产生。CO和催化金属可以通过增加反应位点、降低反应能垒和提高反应速率来促进炭-NO反应，为改善NO非均相还原反应机理和控制NO _x排放提供理论依据。