Dual effect of the coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of H2O2

2021 ◽  
Vol 23 (37) ◽  
pp. 21338-21349
Author(s):  
Jinkong Pan ◽  
Qiaojun Fang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Fuli Sun ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Sulphuric Acid ◽  
Single Atom ◽  
Dual Effect ◽  
Coordination Field

The critical roles of coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of H2O2 were uncovered by the combination of DFT calculations and AIMD simulation.

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

scholarly journals Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1618
Author(s):  
Amani Benhnia ◽  
Shinta Watanabe ◽  
Rouzhaji Tuerhong ◽  
Masato Nakaya ◽  
Jun Onoe ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Energy Levels ◽  
Active Material ◽  
Single Atom ◽  
Scanning Tunneling ◽  
Metal Contacts ◽  
Model Complex ◽  
Donor Acceptor ◽  
Organic Optoelectronic

The active material of optoelectronic devices must accommodate for contacts which serve to collect or inject the charge carriers. It is the purpose of this work to find out to which extent properties of organic optoelectronic layers change close to metal contacts compared to known properties of bulk materials. Bottom-up fabrication capabilities of model interfaces under ultrahigh vacuum and single-atom low temperature (LT)-STM spectroscopy with density functional theory (DFT) calculations are used to detect the spatial modifications of electronic states such as frontier-orbitals at interfaces. The system under consideration is made of a silver substrate covered with a blend of C60 and ZnPc molecules of a few monolayers. When C60 and ZnPc are separately adsorbed on Ag(111), they show distinct spectroscopic features in STM. However, when C60 is added to the ZnPc monolayer, it shows scanning tunneling spectra similar to ZnPc, revealing a strong interaction of C60 with the ZnPc induced by the substrate. DFT calculations on a model complex confirm the strong hybridization of C60 with ZnPc layer upon adsorption on Ag(111), thus highlighting the role of boundary layers where the donor-acceptor character is strongly perturbed. The calculation also reveals a significant charge transfer from the Ag to the complex that is likely responsible for a downward shift of the molecular LUMO in agreement with the experiment.

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Graphenylene-supported single-atom (Ru and Mo) catalysts for CO and NO oxidations

2020 ◽  
Vol 44 (36) ◽  
pp. 15733-15741
Author(s):  
Weiguang Chen ◽  
Zhiwen Wang ◽  
Yingqi Cui ◽  
Zhaohan Li ◽  
Yi Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Functional Theory

Based on density functional theory (DFT) calculations, the adsorption geometries, stability and catalytic properties of single-atom Ru and Mo anchored on graphenylene sheets (gra-Ru and gra-Mo) are comparatively investigated.

Single-atom Pt on non-metal modified graphene sheets as efficient catalysts for CO oxidation

2019 ◽  
Vol 43 (24) ◽  
pp. 9555-9565 ◽  
Author(s):  
Yanan Tang ◽  
Haiquan Zhang ◽  
Jincheng Zhou ◽  
Weiguang Chen ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Graphene Sheets ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Modified Graphene

By the density functional theory (DFT) calculations, the formation geometries, electronic structures and catalytic properties of metal Pt and nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.

Formation of the [Ge4O16Al48(OH)108(H2O)24]20+ Tetramer from Condensation of ε-GeAl12 Keggin Polycations

2020 ◽  
Author(s):  
Mohammad Shohel ◽  
Jennifer Bjorklund ◽  
Jack Smith ◽  
Sara E. Mason ◽  
Tori Z. Forbes
Keyword(s):  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Dft Calculations ◽  
Elemental Analysis ◽  
Positive Charge ◽  
Tetrahedral Site ◽  
Single Atom ◽  
Specific Mode ◽  
Octahedral Sites ◽  
Keggin Type

Keggin-type polyaluminum cations belong to a unique class of polyoxometalates (POMs) with their large positive charge, hydroxo bridges, and divergent isomerization/oligomerization. Previously reported oligomerizations of the polyaluminum cations were driven solely by the δ-Keggin isomer, which created Al<sub>26</sub>, Al<sub>30</sub>, and Al<sub>32</sub> dimeric species. We herein report the isolation of largest ever Keggin-type structure for this system through a unique mode of self-condensation among<a> four ε-GeAl<sub>12</sub><sup>8+</sup></a><sup> </sup>to form [NaGe<sub>4</sub>O<sub>16</sub>Al<sub>48</sub>(OH)<sub>108</sub>(H<sub>2</sub>O)<sub>24</sub>]<sup>21+</sup>(<b>Ge<sub>4</sub>Al<sub>48</sub></b>). Elemental analysis confirms the Ge<sup>4+</sup> substitution, and dynamic light scattering experiments indicated that these larger species exist in the thermally aged solutions. DFT calculations have revealed that a single atom Ge substitution in tetrahedral site of ε-Al<sub>13</sub><sup>7+</sup> is the key for the formation this cluster because it activates the deprotonation at certain octahedral sites to assist self-condensation in a specific mode.

scholarly journals Formation of the [Ge4O16Al48(OH)108(H2O)24]20+ Tetramer from Condensation of ε-GeAl12 Keggin Polycations

2020 ◽  
Author(s):  
Mohammad Shohel ◽  
Jennifer Bjorklund ◽  
Jack Smith ◽  
Sara E. Mason ◽  
Tori Z. Forbes
Keyword(s):  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Dft Calculations ◽  
Elemental Analysis ◽  
Positive Charge ◽  
Tetrahedral Site ◽  
Single Atom ◽  
Specific Mode ◽  
Octahedral Sites ◽  
Keggin Type

Keggin-type polyaluminum cations belong to a unique class of polyoxometalates (POMs) with their large positive charge, hydroxo bridges, and divergent isomerization/oligomerization. Previously reported oligomerizations of the polyaluminum cations were driven solely by the δ-Keggin isomer, which created Al<sub>26</sub>, Al<sub>30</sub>, and Al<sub>32</sub> dimeric species. We herein report the isolation of largest ever Keggin-type structure for this system through a unique mode of self-condensation among<a> four ε-GeAl<sub>12</sub><sup>8+</sup></a><sup> </sup>to form [NaGe<sub>4</sub>O<sub>16</sub>Al<sub>48</sub>(OH)<sub>108</sub>(H<sub>2</sub>O)<sub>24</sub>]<sup>21+</sup>(<b>Ge<sub>4</sub>Al<sub>48</sub></b>). Elemental analysis confirms the Ge<sup>4+</sup> substitution, and dynamic light scattering experiments indicated that these larger species exist in the thermally aged solutions. DFT calculations have revealed that a single atom Ge substitution in tetrahedral site of ε-Al<sub>13</sub><sup>7+</sup> is the key for the formation this cluster because it activates the deprotonation at certain octahedral sites to assist self-condensation in a specific mode.

Formic Acid Dehydrogenation over Single Atom Pd-Deposited Carbon Nanocones for Hydrogen Production: Mechanistic DFT Study

2021 ◽  
Author(s):  
Nuttapon Yodsin ◽  
Siriporn Jungsuttiwong
Keyword(s):  
Hydrogen Production ◽  
Dft Calculations ◽  
Formic Acid ◽  
Dft Study ◽  
Single Atom ◽  
Carbon Nanocones ◽  
Formic Acid Dehydrogenation

A single Palladium (Pd) atom embedded in a high curvature defective carbon nanocone (Pd/dCNC) is investigated for formic acid (FA) decompositions using DFT calculations. We used Pd/dCNC as the catalyst...

Correlating DFT Calculations with CO Oxidation Reactivity on Ga-Doped Pt/CeO2 Single-Atom Catalysts

2018 ◽  
Vol 122 (39) ◽  
pp. 22460-22468 ◽  
Author(s):  
Yingxin Feng ◽  
Qiang Wan ◽  
Haifeng Xiong ◽  
Shulan Zhou ◽  
Xun Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Co Oxidation ◽  
Single Atom ◽  
Oxidation Reactivity

scholarly journals Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4

Catalysts ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 84 ◽  
Author(s):  
Hao Li ◽  
Zhien Zhang ◽  
Zhijian Liu
Keyword(s):  
Dft Calculations ◽  
Hydrogen Evolution Reaction ◽  
Adsorption Energy ◽  
Hydrogen Adsorption ◽  
Function Theory ◽  
Density Function Theory ◽  
Single Atom ◽  
Free Energies ◽  
Adsorption Model ◽  
Adsorption Energies

To estimate the reaction free energies of the hydrogen evolution reaction (HER) on under-coordinated metallic sites, density function theory (DFT) calculations are usually employed to calculate the hydrogen adsorption energy with an “only-one-hydrogen-adsorption” model, assuming that adsorption with one hydrogen is the most thermodynamically favorable situation during catalysis. In this brief report, we show that on many single atom sites, adsorption of more than one hydrogen is sometimes even more thermodynamically favorable, with the presence of two or three hydrogens resulting in lower adsorption energies. These interesting non-monotonic trends indicate that modeling HER and other hydrogen-related reactions on under-coordinated sites should also consider the numbers of hydrogen being adsorbed at the same site, otherwise the results could deviate from real experimental situations.

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