Convergence Issues Associated with Cutoff Energies and Ab Initio Studies of Adsorption of CO on W and Pt  

作　　者：Sathya Hanagud Roussislava Zaharieva Sathya Hanagud;Roussislava Zaharieva(School of Aerospace Engineering Georgia Institute of Technology, Atlanta, Georgia;Bulgarian Academy of Sciences, Space Research Institute, “Acad. Georgy Bonchev” Str. Bl1 Sofia, Sofia, Bulgaria)

机构地区：[1]School of Aerospace Engineering Georgia Institute of Technology, Atlanta, Georgia [2]Bulgarian Academy of Sciences, Space Research Institute, “Acad. Georgy Bonchev” Str. Bl1 Sofia, Sofia, Bulgaria

出　　处：《Journal of Materials Science and Chemical Engineering》2024年第3期1-8,共8页材料科学与化学工程（英文）

摘　　要：The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were based on density functional theory. Many studies also used programs, such as VASP (Vienna Abinitio simulation package) and CPMD. The computational procedures used plane wave approximations. This needed studies with selection of K points and cutoff energy selection to assure convergence in energy calculations. Observations and analysis of papers published from 2006 to 2022 indicate that the cutoff energies were selected arbitrarily without any needed convergence studies. By selecting a published 2006 paper, this paper has clearly showed that an arbitrary selection of cutoff energy, such as 460 eV, is not in the range of, cutoff energies that assure convergence of energy calculations, with ab initio methods and have indicated correction procedures. .The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were based on density functional theory. Many studies also used programs, such as VASP (Vienna Abinitio simulation package) and CPMD. The computational procedures used plane wave approximations. This needed studies with selection of K points and cutoff energy selection to assure convergence in energy calculations. Observations and analysis of papers published from 2006 to 2022 indicate that the cutoff energies were selected arbitrarily without any needed convergence studies. By selecting a published 2006 paper, this paper has clearly showed that an arbitrary selection of cutoff energy, such as 460 eV, is not in the range of, cutoff energies that assure convergence of energy calculations, with ab initio methods and have indicated correction procedures. .

关 键 词：CO Adsorption Tungsten and Pt surfaces Cutoff Energy Selection Convergence of Ab Initio Energy 

分 类 号：O17[理学—数学]