Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study

doi:10.1016/j.conbuildmat.2021.123571

UM > INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING

Residential College	false
Status	已發表Published
	Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study
	Zhang, Yue 1; Xu, Qingqing 1; Sun, Ming 2; Xiong, Chuansheng 1; Wang, Pan 1; Chen, Zheng 3; Sun, Guoxing4 ; Guan, Jing 1; Ding, Zhiheng 1; Li, Mengmeng 1; Hou, Dongshuai 1
	2021-08-02
Source Publication	CONSTRUCTION AND BUILDING MATERIALS
ISSN	0950-0618
Volume	294 Pages:123571
Abstract	The adsorption behaviors of vitamin B3, B6 and C on γ-FeOOH surface are investigated by DFT + U approach. Vitamin B3 formed the most stable adsorption structure with the lowest adsorption energy. The van der Waals force and solvent effect play an important role in the adsorption process. More chemical bond formation between vitamin and surface means adsorption is stronger. B3 obtained the most electrons from the surface in the adsorption process. Charge density difference results also confirmed the chemical bond formation between vitamin molecule and γ-FeOOH surface, PDOS analysis shows strong hybridizations between N-2p, O-2p and surface H-1 s orbital.
Keyword	Adsorption Corrosion Inhibitor Dft Vitamin B3 Vitamin B6 Vitamin c
DOI	10.1016/j.conbuildmat.2021.123571
URL	View the original
Indexed By	SCIE
Language	英語English
WOS Research Area	Construction & Building Technology ; Engineering ; Materials Science
WOS Subject	Construction & Building Technology ; Engineering, Civil ; Materials Science, Multidisciplinary
WOS ID	WOS:000663625500013
Publisher	ELSEVIER SCI LTD
Scopus ID	2-s2.0-85106281743
Fulltext Access	View Full-Text via DOI View Full-Text via Web of Science View Full-Text via Scopus
Citation statistics
Document Type	Journal article
Collection	INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author	Hou, Dongshuai
Affiliation	1.Department of Civil Engineering, Qingdao University of Technology, Qingdao, China 2.Department of Civil and Environmental Engineering, The Hong Kong University of Science and Technology, Hong Kong, Hong Kong 3.Key Laboratory of Disaster Prevention and Structural Safety of China Ministry of Education, School of Civil Engineering and Architecture, Guangxi University, Nanning, 530004, China 4.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, China
Recommended Citation GB/T 7714	Zhang, Yue,Xu, Qingqing,Sun, Ming,et al. Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study[J]. CONSTRUCTION AND BUILDING MATERIALS, 2021, 294, 123571.
APA	Zhang, Yue., Xu, Qingqing., Sun, Ming., Xiong, Chuansheng., Wang, Pan., Chen, Zheng., Sun, Guoxing., Guan, Jing., Ding, Zhiheng., Li, Mengmeng., & Hou, Dongshuai (2021). Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study. CONSTRUCTION AND BUILDING MATERIALS, 294, 123571.
MLA	Zhang, Yue,et al."Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study".CONSTRUCTION AND BUILDING MATERIALS 294(2021):123571.

Files in This Item:
There are no files associated with this item.

If you have any objections to this item, please fill out the form below and the administrator will contact you as soon as possible.
Content:
Email：	*
Affiliation No.
Verification Code:	Refresh

Any comments and suggestions are welcomed.
Title:	*
Content:
Email：	*
Verification Code:	Refresh