基于密度泛函理论研究磷建筑石膏晶体表面吸附丁二酸转晶机理

doi:10.11896/j.issn.1005-023X.2018.12.033

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Abstract Geometric and electronic structure of phosphogypsum surfaces and succinic acid were optimized by density functio-nal theory. The reactions corresponding to three different adsorption modes of succinic acid on phosphogypsum surfaces was simulated, indicating that the most tentative adsorption mode is the vertical adsorption of double bond oxygen atoms in the carboxyl group onto the Ca atoms. The effects of succinic acid dosage on the crystal morphology and surface electron bonding energy of phosphogypsum were analyzed by scanning electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy, meanwhile the flexural strength and compressive strength of the phosphogypsum were measured. The simulation results coincided well with the experimental results, and verified the the surface chemical interaction between hydroxyl and Ca. The action mechanism of succinic acid adsorption on phosphogypsum crystal surface was revealed by the electron transfer from O 2p and H 1s orbitals of succinic acid molecules to 3d orbitals of Ca atoms on the crystal surface. During the process of impurity pretreatment, the maximum flexural strength and compressive strength,6.9 MPa and 31.6 MPa respectively, can be obtained while the succinic acid phosphogypsum mass ratio is 0.2%.

Key words： phosphogypsum succinic acid adsorption density function theory crystal modifier

Published: 20 July 2018

CLC number:

TQ177.3+7

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	Articles by authors
	LUAN Yang
	ZHAO Zhiman
	QUAN Sichen
	ZENG Zhong
	WU Jiali
	LIANG Yi

Cite this article:

LUAN Yang,ZHAO Zhiman,QUAN Sichen, et al. The Crystal Modification Mechanism of Phosphogypsum by Surface-adsorbed Succinic Acid: a Density Functional Theory Study[J]. Materials Reports, 2018, 32(12): 2118-2123.

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http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2018.12.033 OR http://www.mater-rep.com/EN/Y2018/V32/I12/2118

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