CO adsorption on the GaPd() surface: a comparative DFT study using different functionals
Literature Information
S. V. Levchenko
CO adsorption on the polar () surface of the intermetallic compound GaPd is examined within ab initio methods using an all-electron full-potential electronic structure approach. Comparison between the PW-LDA, GGA-PBE, GGA-RPBE, GGA-revPBE, and hybrid HSE06 functionals is considered through bulk, clean surface and CO adsorption calculations. The choice of the functional is found to have a strong influence in the description of single CO adsorption on the surface model proposed in literature. As expected from the so called “CO adsorption puzzle”, differences in the obtained results demonstrate that classic LDA and PBE functionals can only partially describe the complex CO adsorption bonding scenario on a surface containing transition metal elements (in this case Pd atoms), where the energies of the substrate–adsorbate electronic states are shifted, yielding important differences in the absolute values of the adsorption energies, vibrational frequencies and surface–adsorbate interaction. So far the hybrid functional HSE06 correctly retrieves all the tendencies observed experimentally as confirmed by comparing our first-principles results to experimental findings.
Related Literature
All-conjugated P3HT donor PCDTBT acceptor graft copolymers synthesised via a grafting through approach
Daniel Schiefer, Ralf Hanselmann
DOI: 10.1039/C7PY00612H
Effect of conjugation length and metal-backbone interactions on charge transport properties of conducting metallopolymers
Minh T. Nguyen, Richard A. Jones, Bradley J. Holliday
DOI: 10.1039/C7PY00673J
Enzymatic grafting of amylose on chitin nanofibers for hierarchical construction of controlled microstructures
Naomichi Egashira, Kazuya Yamamoto, Jun-ichi Kadokawa
DOI: 10.1039/C7PY00521K
Preparation of mechanoresponsive hairy particles using polymeric surfactants in emulsion polymerization
Hui Li, Yuyu Zhang, Yibin Liu, Rint P. Sijbesma, Johan P. A. Heuts, Qiuyu Zhang
DOI: 10.1039/C7PY00468K
Selective oxidation of cellulose, mediated by N-hydroxyphthalimide, under a metal-free environment
Sergiu Coseri, Gabriela Biliuta
DOI: 10.1039/C7PY01710C
New fluorescent through-space conjugated polymers: synthesis, optical properties and explosive detection
Yingying Zhang, Pingchuan Shen, Bairong He, Wenwen Luo, Zujin Zhao
DOI: 10.1039/C7PY01700F
Polymer side-chain substituents elucidate thermochromism of benzodithiophene–dithiophenylacrylonitrile copolymers – polymer solubility correlation of thermochromism and photovoltaic performance
Chiao-Wen Lin, Chao-Tsen Chen, Jan Golder
DOI: 10.1039/C7PY00338B
Mussel-inspired thermoresponsive polymers with a tunable LCST by Cu(0)-LRP for the construction of smart TiO2 nanocomposites
Donghao Wang, Shutong Guo, Qiang Zhang, Paul Wilson, David M. Haddleton
DOI: 10.1039/C7PY00736A
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)

![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://static.chemtradehub.com/structs/57-/57-96-5-efcc.webp)