Adsorption of phenol on Fe (110) and Pd (111) from first principles

被引：50
作者：
Hensley, Alyssa J. R. [1 ]
Wang, Yong [1 ,2 ]
McEwen, Jean-Sabin [1 ,3 ,4 ]
机构：
[1] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA
[2] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA
[3] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA
[4] Washington State Univ, Dept Chem, Pullman, WA 99164 USA
来源：
SURFACE SCIENCE | 2014年 / 630卷
关键词：
Density functional theory; Phenol adsorption; Fe (110); Pd (111); van der Waals corrections; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; AUGMENTED-WAVE METHOD; BENZENE; SURFACES; METALS; DFT; CHEMISORPTION; ENERGETICS; PD(111);
D O I：
10.1016/j.susc.2014.08.003
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of phenol on the Fe (110) and Pd (111) surfaces was studied using density functional theory with the inclusion of van der Waals corrections. Model structures with the phenol adsorbing both via the aromatic ring (parallel) and via the oxygen functional group (perpendicular) were studied. The parallel adsorption sites were found to be significantly more favorable than the perpendicular sites on both surfaces, with the Pd (111) surface binding stronger with the adsorbate than the Fe (110) surface. The preference of the parallel sites over the perpendicular sites was found to be due to the increased amount of charge transfer between the surface and adsorbate in the parallel configuration through the aromatic ring. Comparing the differential charge density distributions for phenol's adsorption on the Fe (110) and Pd (111) surfaces shows that there is a small amount of electronic exchange that occurs between the oxygen atom and the Fe surface, while the Pd surface exchanges electrons with the hydroxyl group's hydrogen atom instead. Overall, our results show that the Fe (110) surface produces a greater degree of distortion of the C-O bond while the Pd surface has a stronger surface-adsorbate interaction. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：244 / 253
页数：10
相关论文
共 41 条
[1]   Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene [J].
Berland, Kristian ;
Hyldgaard, Per .
PHYSICAL REVIEW B, 2013, 87 (20)
[2]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[3]  
Bruice P.Y., 2011, ORGANIC CHEM
[4]   Adsorption of phenol on graphite(0001) and α-Al2O3(0001):: Nature of van der Waals bonds from first-principles calculations [J].
Chakarova-Kack, Svetla D. ;
Borck, Oyvind ;
Schroder, Elsebeth ;
Lundqvist, Bengt I. .
PHYSICAL REVIEW B, 2006, 74 (15)
[5]   Effect of a step defect on the adsorption of benzene on the (221) surface of nickel:: An ab initio study -: art. no. 115401 [J].
Delle Site, L ;
Sebastiani, D .
PHYSICAL REVIEW B, 2004, 70 (11) :115401-1
[6]   Adsorption energies and geometries of phenol on the (111) surface of nickel:: An ab initio study -: art. no. 193406 [J].
Delle Site, L ;
Alavi, A ;
Abrams, CF .
PHYSICAL REVIEW B, 2003, 67 (19)
[7]   Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage [J].
Ghiringhelli, Luca M. ;
Caputo, Riccarda ;
Delle Site, Luigi .
PHYSICAL REVIEW B, 2007, 75 (11)
[8]   Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].
Hammer, B ;
Hansen, LB ;
Norskov, JK .
PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421
[9]   Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study [J].
Hensley, Alyssa J. R. ;
Zhang, Renqin ;
Wang, Yong ;
McEwen, Jean-Sabin .
JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (46) :24317-24328
[10]   Atomic and molecular adsorption on Pd(111) [J].
Herron, Jeffrey A. ;
Tonelli, Scott ;
Mavrikakis, Manos .
SURFACE SCIENCE, 2012, 606 (21-22) :1670-1679
12345