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密度泛函理论在化学链燃烧的应用 被引量:1

Application of Density Functional Theory in Chemical Looping Combustion
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摘要 化学链燃烧利用载氧体晶格氧化燃料,降低NO排放,是一种高效清洁的燃烧方式。一直以来对载氧体的性能进行不断的实验探索,但是对载氧体与燃料反应,不同活性组分与担体复合形成复合载氧体改变原有性能的机理认识不够充分。基于国内外密度泛函理论研究化学链燃烧,着重对Fe基、Cu基、Ni基、Ca基四种载氧体与担体复合,活性组分掺杂,还原气体,无机物的微观反应进行分析,揭示载氧体改性、还原的机理,为寻找最优载氧体提供理论支撑。 Chemical looping combustion is an efficient and clean combustion method, which uses lattice oxygen of oxygen carrier to oxidize fuel and reduce NOx emission.For a long time, it has been experimenting on the performance of oxygen carrier.However, the mechanism of the reaction between oxygen carrier and fuel, different active components are combined with support to form composite oxygen carriers, and the mechanism of changing the original properties is unknown.Based on the density functional theory at home and abroad, the chemical chain combustion, focusing on the analysis of four kinds of oxygen carriers: Fe-based, Cu-based, Ni-based, Ca-based and the support combination, active component doping, reducing gas and the micro reactions of inorganic substance are studied, revealing the modification and reduction principles of oxygen carriers, providing theoretical support for finding the optimal oxygen carrier.
作者 孟庆龙 MENG Qinglong(Faculty of Metallurgy and Energy Engineering,National Key Laboratory for Clean Application of Complex Non-ferrous Metal Resources,Kunming University of Science and Technology,Kunming 650093,China)
出处 《工业加热》 CAS 2022年第8期1-8,共8页 Industrial Heating
基金 国家重点研发计划项目(2018YFB0605402-02) 国家自然科学基金项目(51866003)。
关键词 密度泛函理论 化学链燃烧 载氧体 活化能垒 DFT chemical looping combustion oxygen carrier active barrier
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