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Updated effect of carbon monoxide on the interaction between NO and char bound nitrogen: A combined thermodynamic and kinetic study
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TLDR
In this paper, the role of carbon monoxide (CO) in N2 desorption has been investigated in an armchair model with embedded nitrogen, and the authors proposed some updated mechanisms with details at the molecular level that can describe the role and role of CO through energetic and kinetic evaluations based on the combination of density functional theory (DFT), transition state theory (TST), and Chemkin calculations.About:
This article is published in Combustion and Flame.The article was published on 2020-10-01. It has received 36 citations till now. The article focuses on the topics: Carbon monoxide & Transition state.read more
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The effect of ammonia co-firing on NO heterogeneous reduction in the high-temperature reduction zone of coal air-staging combustion: Experimental and quantum chemistry study
TL;DR: In this paper , the authors investigated the heterogeneous reduction mechanism of NO in high temperature reduction zone under NH3 co-firing in coal-fired boiler, and showed that NH 3 cofiring promotes NO reduction in the reduction zone, and is synergistically promoting NO heterogenous reduction with char.
Journal ArticleDOI
The effect of ammonia co-firing on NO heterogeneous reduction in the high-temperature reduction zone of coal air-staging combustion: Experimental and quantum chemistry study
TL;DR: In this paper, the authors investigated the heterogeneous reduction mechanism of NO in high temperature reduction zone under NH3 co-firing in coal-fired boiler and showed that NH3 is a kind of efficient reductant.
Journal ArticleDOI
Experimental and theoretical calculations study on heterogeneous reduction of NO by char/NH3 in the reduction zone of ammonia co-firing with pulverized coal: Influence of mineral Fe
TL;DR: In this paper , high-temperature tube-furnace experiments and quantum chemical theoretical calculations are used to investigate the NO heterogeneous reduction mechanism in the reduction zone of NH3 co-firing with pulverized coal, and in-depth analysis of the influence mechanism of mineral Fe on the heterogenous reduction of NO by char/NH3.
Journal ArticleDOI
An experimental and theoretical study of NO heterogeneous reduction in the reduction zone of ammonia co-firing in a coal-fired boiler: Influence of CO
TL;DR: In this paper , the authors explored the mechanism of NO reduction by char and NH3 and the role of CO in the reduction zone of coal and ammonia co-firing and found that CO exhibits a synergistic effect with the amino agent on NO reduction.
Journal ArticleDOI
Experimental and theoretical calculations study on heterogeneous reduction of NO by char/NH3 in the reduction zone of ammonia co-firing with pulverized coal: Influence of mineral Fe
TL;DR: In this paper, high-temperature tube-furnace experiments and quantum chemical theoretical calculations are used to investigate the NO heterogeneous reduction mechanism in the reduction zone of NH3 co-firing with pulverized coal, and in-depth analysis of the influence mechanism of mineral Fe on the heterogenous reduction of NO by char/NH3.
References
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Journal ArticleDOI
Oxy-fuel combustion of solid fuels
Maja Bøg Toftegaard,Maja Bøg Toftegaard,Jacob Brix,Peter Arendt Jensen,Peter Glarborg,Anker Degn Jensen +5 more
TL;DR: A review of the published knowledge on the oxy-fuel process can be found in this paper, focusing particularly on the combustion fundamentals, i.e. flame temperatures and heat transfer, ignition and burnout, emissions, and fly ash characteristics.
Journal ArticleDOI
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The functional form is made more flexible and the self-interaction term in the correlation functional is improved to improve its self-consistent-field convergence and the constraint of enforcing the exact forms of the exchange and correlation functionals through second order (SO) in the reduced density gradient is explored.
Journal ArticleDOI
An overview on oxyfuel coal combustion—State of the art research and technology development
Terry Wall,Yinghui Liu,Chris Spero,Liza K. Elliott,Sameer Khare,Renu Kumar Rathnam,Farida Zeenathal,Behdad Moghtaderi,Bart J P Buhre,Changdong Sheng,Raj Gupta,Toshihiko Yamada,Keiji Makino,Jianglong Yu,Jianglong Yu +14 more
TL;DR: A comprehensive assessment on oxyfuel combustion in a pilot-scale oxyfuel furnace, modifying the design criterion for an oxy retrofit by matching heat transfer, a new 4-grey gas model which accurately predicts emissivity of the gases in oxy-fired furnaces has been developed for furnace modelling, the first measurements of coal reactivity comparisons in air and oxyfuel at laboratory and pilot scale; and predictions of observed delays in flame ignition in oxyfiring as discussed by the authors.
Journal ArticleDOI
Applications and validations of the Minnesota density functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: In this paper, the authors discuss and review selected recent applications and validations of the Minnesota density functionals, especially the M06 family, emphasizing nanochemistry, organic, inorganic, and biological chemistry, and catalysis and highlighting the broad accuracy of these functionals as compared to previous popular functionals for thermochemistry, kinetics, and noncovalent interactions.
Journal ArticleDOI
On the chemical nature of graphene edges: origin of stability and potential for magnetism in carbon materials.
TL;DR: It is proposed that under ambient conditions a significant fraction of the oxygen-free edge sites are neither H-terminated nor unadulterated sigma free radicals, as universally assumed, which can explain the recently documented and heretofore puzzling ferromagnetic properties of some impurity-free carbon materials.