Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)
文献情報
We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111). The agreement between our calculations and experimental adsorption energies ranging from 0 to 3 eV was excellent with a mean absolute deviation of 0.19 eV and a maximum deviation of 0.37 eV. Our results show that the DFT-D2 semiempirical dispersion correction can provide accurate results also for describing adsorption on metals, provided that relevant physical properties of the system are taken into account, such as shorter ranged dispersion because of screening by the conducting electrons and a lower polarizability of the core electrons in metals compared to isolated atoms.
関連文献
Zero thermal expansion in NaZn13-type La(Fe,Si)13 compounds
Wei Wang, Rongjin Huang, Chuanjun Huang, Laifeng Li
DOI: 10.1039/C4CP04672B
Salt-specific effects observed in calorimetric studies of alkali and tetraalkylammonium salt solutions of poly(thiophen-3-ylacetic acid)
Gregor Hostnik, Vojko Vlachy, Dmitrij Bondarev, Ji, Janez Cerar
DOI: 10.1039/C4CP04710A
The effect of an elastic functional group in a rigid binder framework of silicon–graphite composites on their electrochemical performance
Taeeun Yim, Soo Jung Choi, Jeong-Han Park, Woosuk Cho, Yong Nam Jo, Tae-Hyun Kim, Young-Jun Kim
DOI: 10.1039/C4CP04723K
Behind the color switching in gasochromic VO2
Jeng-Lung Chen, Chun-Chieh Chang, Chi Liang Chen, Chih-Chin Hsu, Wei-Luen Jang, Da-Hua Wei, Chung-Li Dong, Chih-Wen Pao, Jyh-Fu Lee, Jin-Ming Chen, Jinghua Guo, Maw-Kuen Wu
DOI: 10.1039/C4CP04623D
Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu)
Jean-Claude Brodovitch, Brenda Addison-Jones, Khashayar Ghandi
DOI: 10.1039/C4CP04899G
Resolving stress tensor components in space from polarized Raman spectra: polycrystalline alumina
Giuseppe Pezzotti, Wenliang Zhu
DOI: 10.1039/C4CP04244A
Mass analyzed threshold ionization detected infrared spectroscopy: isomerization activity of the phenol–Ar cluster near the ionization threshold
Mitsuhiko Miyazaki, Shunpei Yoshikawa, François Michels, Kentaro Misawa, Shun-ichi Ishiuchi, Makoto Sakai, Otto Dopfer, Klaus Müller-Dethlefs, Masaaki Fujii
DOI: 10.1039/C4CP04584J
The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces
D. Lüftner, G. Koller, P. Puschnig, M. G. Ramsey
DOI: 10.1039/C4CP04595E
Fluoride ion sensing in aqueous medium by employing nitrobenzoxadiazole-postgrafted mesoporous silica nanoparticles (MCM-41)
Gaurav Jha, Anoop N., Abdur Rahaman, Moloy Sarkar
DOI: 10.1039/C4CP05350H
Extinction measurements for optical band gap determination of soot in a series of nitrogen-diluted ethylene/air non-premixed flames
Erin M. Adkins, J. Houston Miller
DOI: 10.1039/C4CP04452E
こちらもおすすめ
オステニ二甲磺酸塩に適用される法規ガイドラインは何ですか?
オステニ二甲磺酸塩は、GHS分類に基づき corrosive 物質として分類されます。REACH規則では、該当物質の登録が要求される可能性があります。また、FD...
環丁基肼盐酸盐は安全ですか?
環丁基肼盐酸盐は毒性があり、吸入や皮膚接触は有害です。使用時の安全対策として、密閉システムを使用し、適切な排気設備を備えた場所で作業することが推奨されます。
N-(4-パリドン基ソニルフェニル)硫代イソシアネートを取り扱う際の実験室安全事項は何ですか?
N-(4-パリドン基ソニルフェニル)硫代イソシアネートは高毒性で、皮膚や吸入による毒性があります。取り扱う際は防毒マスク、保護用手袋、保護眼鏡などのPPEを着用...
5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮の物理化学的性質は何ですか?
CAS番号3416-18-0の5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮は、結晶性の白色粉末です。分子量は228.25であり、 aqueous m...
O-苄基-D-丝氨醇はどのように合成されますか?
O-苄基-D-丝氨醇は、D-アミノ酸とベンゼン環の経由で合成されます。触媒としてジメチルアミノピリジンが使用され、選択性は高いです。一般的な収率は約90%です。
ナトリウム3-ヒドロキシbutano酸とは何ですか?
ナトリウム3-ヒドロキシbutano酸は、CAS番号13613-65-5で登録されている化合物です。この化合物は、(3R)-3-ヒドロキシbutano酸とナトリ...
1-(二苯甲基)-4-甲基ベンゼンの物理化学的性質は何ですか?
CAS番号603-37-2の1-(二苯甲基)-4-甲基ベンゼンは、結晶性の固体で、分子量は244.28であり、水中的には微溶です。この化合物は有機反応において中...
ネアミン塩酸塩の物理化学的性質は何ですか?
ネアミン塩酸塩の分子量は321.19であり、結晶性の白色粉末です。この化合物は水に溶けやすく、pHが低くなると不溶性になります。反応活性は高く、水溶液中の酸化還...
偶氮二甲酰二哌啶の主な用途は何ですか?
偶氮二甲酰二哌啶は、医薬品、染料、高 Então 剤、触媒、溶媒、量論試薬など、様々な分野で使用されています。特に、高 Enough 反応において、グリコール酸...
掲載誌
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-Methyl-1H-benzo[d]imidazol-2-yl)methanamine structure (4-Methyl-1H-benzo[d]imidazol-2-yl)methanamine structure](https://static.chemtradehub.com/structs/933/933756-31-1-7b0b.webp)


![5-Chloropyrrolo[2,1-f][1,2,4]triazin-4(3H)-one structure 5-Chloropyrrolo[2,1-f][1,2,4]triazin-4(3H)-one structure](https://static.chemtradehub.com/structs/888/888720-60-3-4f7c.webp)