The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

被引：0

作者：

HongYan Ma

GuiChang Wang

Yoshitada Morikawa

Junji Nakamura

机构：

[1] Nankai University,Department of Chemistry, and Center of Theoretical Chemistry Study

[2] Osaka University,The Institute of Scientific and Industrial Research (ISIR)

[3] National Institute of Advanced Industrial Science and Technology (AIST),Research Institute for Computational Sciences (RICS)

[4] University of Tsukuba,Institute of Materials Science

来源：

Science in China Series B: Chemistry | 2009年 / 52卷

关键词：

formate; metal; DFT-GGA; slab model; adsorption energy; d-band center;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

First principles density functional theory calculations have been performed for the chemisorption of formate adsorption on some metal surfaces. For the most stable adsorption site of short- bridge, the calculated formate adsorption energy follows the order of Au(110) < Ag(110) < Cu(110) < Pd(110) < Pt(110) < Ni(110) < Rh(110) < Fe(100) < Mo(100), and a clear linear correlation exists between the adsorption energy and the corresponding heat of formation of metal oxides. Moreover, it has been found that the formate adsorption energy for the transition metals can be correlated well with its d-band center (ɛd), and the IB Group metals can be described by the coupling matrix element square (Vad2).

引用

页码：1427 / 1433

页数：6

共 50 条

[41] Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study
Fritsch, Daniel
ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2018, 2018
[42] A study on the electronic properties of GaInPAs nanostructures: A density functional theory approach
S. Sriram
R. Chandiramouli
The European Physical Journal Plus, 128
[43] Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods
Jafarova, V.N.
Orudzhev, G.S.
Solid State Communications, 2021, 325
[44] Structural and energetic properties of -amino acids: a first principles density functional study
Kishor, Shyam
Dhayal, Suman
Mathur, Manjula
Ramaniah, Lavanya M.
MOLECULAR PHYSICS, 2008, 106 (19) : 2289 - 2300
[45] Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes
Toraman, Gozdenur
Sert, Elif
Gulasik, Hasan
Toffoli, Daniele
Ustunel, Hande
Gurses, Ercan
COMPUTATIONAL MATERIALS SCIENCE, 2021, 191
[46] A Calculation of energy band of crystal silicon using density functional theory and first-principles
School of Science, Shenyang University of Technology, Shenyang 110178, China
不详
Shenyang Gongye Daxue Xuebao, 2009, 3 (296-298+305):
[47] Constrained density functional theory for first principles spin dynamics
Ujfalussy, B
Wang, XD
Nicholson, DMC
Shelton, WA
Stocks, GM
Wang, Y
Gyorffy, BL
JOURNAL OF APPLIED PHYSICS, 1999, 85 (08) : 4824 - 4826
[48] Density Functional Theory based First Principles Electronic Structure Study on 112 Fe Based Superconductors : Fermiology and Lifshitz Transition
Ghosh, Abyay
Ghosh, Haranath
ADVANCED MATERIALS, 2018, 2005
[49] First Principles Studies toward the Design of Silylene Superbases: A Density Functional Theory Study
Biswas, Abul Kalam
Lo, Rabindranath
Ganguly, Bishwajit
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (14): : 3109 - 3117
[50] First-principles density functional theory study of strained wurtzite InP and InAs
Hajlaoui, C.
Pedesseau, L.
Raouafi, F.
Ben CheikhLarbi, F.
Even, J.
Jancu, J-M
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2013, 46 (50)

← 1 2 3 4 5 →