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- Liu, Chunli; Zhu, Ling; Ren, Pengju; Wen, Xiaodong; Li, Yong-Wang; Jiao, Haijun
- Journal of physical chemistry 2019 v.123 no.11 pp. 6487-6495
- adsorption; density functional theory; desorption; dissociation; endothermy; energy; temperature
- ... CO adsorption on the perfect Ir(111) as well as the unreconstructed Ir(100) and Ir(110) surfaces at different coverages has been computed at the level of periodic density functional theory. General agreement between theory and experiment is found in the top adsorption configuration at low coverage (vibrational frequencies) and adsorption patterns at a given coverage (low-energy electron diffractio ...
- Hoffman, Alexander; DeLuca, Mykela; Hibbitts, David
- Journal of physical chemistry 2019 v.123 no.11 pp. 6572-6585
- Bayesian theory; activation energy; adsorption; annealing; density functional theory; desorption; energy; geometry; models; zeolites
- ... This study compares and evaluates multiple orthorhombic silicalite MFI framework structures using periodic density functional theory (DFT) calculations implemented with a wide range of exchange–correlation functionals and dispersion-correction schemes. Optimization of the structure available from the International Zeolite Association (IZA) yields only metastable forms, which restructure to arrange ...