Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O2/Ag(111)

被引：25
作者：
Goikoetxea, I. [1 ]
Meyer, J. [2 ]
Juaristi, J. I. [1 ,3 ,4 ]
Alducin, M. [1 ,4 ]
Reuter, K. [2 ]
机构：
[1] CSIC UPV EHU, CFM MPC, E-20018 San Sebastian, Spain
[2] Tech Univ Munich, Theoret Chem & Catalysis Res Ctr, D-85747 Garching, Germany
[3] Univ Basque Country, Fac Quim, Dept Fis Mat, E-20080 San Sebastian, Spain
[4] Donostia Int Phys Ctr DIPC, E-20018 San Sebastian, Spain
来源：
PHYSICAL REVIEW LETTERS | 2014年 / 112卷 / 15期
关键词：
METAL-SURFACES; CHEMICAL-DYNAMICS; AG(111); ADSORPTION; OXYGEN; O-2; FORCES; N-2;
D O I：
10.1103/PhysRevLett.112.156101
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We simulate the scattering of O-2 from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semilocal density-functional theory. The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising from a physisorption and chemisorption part of the interaction potential, are fully reproduced. Given the inadequate description of the physisorption properties in semilocal density-functional theory, our work casts severe doubts on the prevalent notion to use molecular scattering data as indirect evidence for the existence of such states.
引用
收藏
页数：5
相关论文
共 50 条
[41]   Density functional theory study of direct synthesis of H2O2 from H2 and O2 on Pd(111), Pd(100), and Pd(110) surfaces [J].
Tian Pengfei ;
Ouyang Like ;
Xu Xinchao ;
Xu Jing ;
Han Yi-Fan .
CHINESE JOURNAL OF CATALYSIS, 2013, 34 (05) :1002-1012
[42]   A density functional theory study of the CH2I2 reaction on Ag(111): Thermodynamics, kinetics, and electronic structures [J].
Teng, Bo-Tao ;
Huang, Wei-Xin ;
Wu, Feng-Min ;
Lan, You-Zhao ;
Cao, Dong-Bo .
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (02)
[43]   Favorable Pathway of O2 Dissociative Adsorption on a Single Platinum Adatom Coated on Gamma-Alumina (111) Surface: A Density Functional Theory Study [J].
Cahyanto, Wahyu Tri ;
Oemry, Ferensa ;
Padama, Allan Abraham B. ;
Sakaue, Mamoru ;
Belkada, Rachid ;
Aspera, Susan M. ;
Chikaishi, Masahiro ;
Kunikata, Shinichi ;
Nakanishi, Hiroshi ;
Kasai, Hideaki ;
Maekawa, Hiroyoshi ;
Osumi, Kazuo ;
Tashiro, Yoshihisa .
JAPANESE JOURNAL OF APPLIED PHYSICS, 2011, 50 (10)
[44]   A Density Functional Theory Study of the Cu+ • O2 and Cu+ • N2 Adducts [J].
Dawoud, Jamal N. ;
Fasfous, Ismail I. ;
Majdalawieh, Amin F. .
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2012, 67 (02) :118-126
[45]   Adsorption and dissociation of H2O on Al(111) surface by density functional theory calculation [J].
Guo, F. Y. ;
Long, C. G. ;
Zhang, J. ;
Zhang, Z. ;
Liu, C. H. ;
Yu, K. .
APPLIED SURFACE SCIENCE, 2015, 324 :584-589
[46]   Co-adsorption of O2 and H2O on α-uranium (110) surface: A density functional theory study [J].
Qu, Xin ;
Li, Ru-Song ;
He, Bin ;
Wang, Fei ;
Yuan, Kai-Long .
CHINESE PHYSICS B, 2018, 27 (07)
[47]   O2, CO2, and H2O Chemisorption on UN(001) Surface: Density Functional Theory Study [J].
Li, Ru-song ;
He, Bin ;
Wang, Fei ;
Peng, Xu ;
Wang, Hua .
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2014, 27 (01) :20-28
[48]   Adsorption dynamics of O2 on Cu(111): a supersonic molecular beam study [J].
Zhang, Diyu ;
Jansen, Charlotte ;
Kleyn, Aart W. ;
Juurlink, Ludo B. F. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (21) :14862-14868
[49]   Adsorption and dissociation of H2 on the Cu2O(111) surface: A density functional theory study [J].
Zhang, Riguang ;
Wang, Baojun ;
Ling, Lixia ;
Liu, Hongyan ;
Huang, Wei .
APPLIED SURFACE SCIENCE, 2010, 257 (04) :1175-1180
[50]   Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces [J].
Zeng, Zhen-Hua ;
Da Silva, Juarez L. F. ;
Li, Wei-Xue .
PHYSICAL REVIEW B, 2010, 81 (08)
12345