CIESC Journal ›› 2013, Vol. 64 ›› Issue (7): 2565-2572.doi: 10.3969/j.issn.0438-1157.2013.07.035

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Density functional theory analysis on pyridine corrosion inhibitors and adsorption behavior on Al(111)surface

WU Gang1, HAO Ningmei2, LIAN Bingjie3, CHEN Shenghui3, SUN Shuangqing3, HU Songqing3   

  1. 1. Production Technology Research Institute, Huabei Oil Field Branch Company, PetroChina, Renqiu 062500, Hebei, China;
    2. School of Information and Control Engineering, China University of Petroleum(East China), Qingdao 266580, Shandong, China;
    3. School of Science, China University of Petroleum(East China), Qingdao 266580, Shandong, China
  • Received:2012-10-19 Revised:2013-03-02 Online:2013-07-05
  • Supported by:

    supported by the Corrosion Inhibitor Research Project of Puguang Gas Field of China Petrochemical Corporation(309003)and the Natural Science Foundation of Shandong Province(ZR2012BM010).

Abstract: The reactivity and inhibition performance on Al (111)surface of three pyridine molecules (pyridine,3-methylpyridine and 4-methylpyridine)was studied by using the density functional theory (DFT).The results showed that the frontier orbitals of the three corrosion inhibitor molecules,including the highest occupied molecular orbital (HOMO)and lowest unoccupied molecular orbital (LUMO),were all distributed on the pyridine ring,and both the nucleophilic and electrophilic activity centers of the three molecules were mainly concentrated at the heteroatoms N atom.Moreover,all of the three corrosion inhibitor molecules could perpendicularly chemisorb on Al surface via N atom,and the order of adsorption energy agreed with the inhibition efficiency obtained by experiment.The strong effect of N-Al bonding resulted from the atomic orbits hybridization.Additionally,3-methylpyridine and 4-methylpyridine could also nearly parallel physisorb on the Al (111)surface.

Key words: corrosion inhibitor, density functional theory, pyridine derivatives, Al(111)surface, adsorption, reaction activity

CLC Number: 

  • TG174
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