Experimental and Theoretical Study on Properties of the Fayalite Mineral in Coal Ash

Abstract:

This papers deals with the study of the fayalite with high content of iron in the initial layer of coal ash, using the generalized gradient approximation and Perdew-Wang91 algorithm based on the Quantum chemistry. By calculating, we found that the gap between the highest occupied molecular orbital(HOMO) energy and the lowest unoccupied molecular orbital(LUMO) energy of the Fayalite is very small, so the structure is unstable. Thus show that the water-cooling wall slagging more active due to Fe atoms,prone to transformations of physical phenomena.

• Periodical: Advanced Materials Research (Volumes 156-157)
• Pages: 1430-1434
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.156-157.1430
• Online since: October 2010
• Authors: Mei Fang Du, Gui Lin Lu, Tuo Zhou, Ning Pu Hou, Zhong Xiao Zhang, Gao He Wu, Ying Zhang
• Keywords: Density Function Theory (DFT), Density of States (DOS), Fayalite Mineral, Molecular Orbital

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