Abstract:A density functional theory calculation is used to investigate the atomic oxygen (O) stability over platinum (Pt) and Pt‐based alloy surfaces. Here, the stability is connected with the preferential adsorption sites for O chemisorptions and the adsorption energy. Thus, the interaction mechanism between atomic O and metal surfaces is studied by using charge transfer analysis. In this present paper, atomic structure and binding energy of oxygen adsorption on the Pt(111) are in a very good agreement with experimen… Show more
“…These are the key reactions for improving air quality, especially in the automotive industries, where platinum is used as the active metal in three‐way catalyst . Over the past few decades, the interaction of atoms or molecules with the platinum surfaces are intensively studied in surface science and achieved a great deal of attention both experimentally as well as computationally majorly due to its scientific and industrial importance in chemical and petroleum applications.…”
Section: Introductionmentioning
confidence: 99%
“…Furthermore, the chemisorption of atoms (H, C, N, O, and S) takes an important role in the reactions of the chemical industries mainly contained in the reactions of hydrocarbon production, ammonia synthesis, oxidation, corrosion, and petroleum re‐forming . The intrinsically fundamental interest of the interaction of atoms with metal surfaces is relevant to catalytic chemistry.…”
Section: Introductionmentioning
confidence: 99%
“…Nevertheless, platinum is one of the most expensive metal and consequently, our main interest is to modify its properties to achieve higher activity or selectivity in a catalytic reaction so that less metal would be required. In this regard, computational simulations can deliver useful and rational perspectives into chemical reactions by predicting a system's geometric and/or electronic structure at the atomic scale …”
Section: Introductionmentioning
confidence: 99%
“…Atomic and molecular interactions of hydrogen,,− and oxygen,−, are most intensively and extensively studied on platinum surfaces which play an important role in numerous processes central to clean energy sources. Simultaneously, it will provide a platform to study the hydrogen/oxygen bonding between intermediates for the many chemical reactions which are performed on the transition metal surfaces.…”
Section: Introductionmentioning
confidence: 99%
“…Simultaneously, it will provide a platform to study the hydrogen/oxygen bonding between intermediates for the many chemical reactions which are performed on the transition metal surfaces. In the past few decades, countless experimental and DFT studies have been carried out for atomic hydrogen,,− and oxygen,−, adsorption on platinum surfaces and found that the fcc hollow is the most stable adsorption site on Pt(111) surface whereas hcp and top are less stable for the adsorption of H and O. However, for the Pt(100) surface bridge site is the most promising site.…”
The computational study of chemisorption of atoms and gases intends to provide a great insight in the developing of an up‐to‐date elusive assessment of a correct choice of the site for the adsorption on platinum surfaces i. e. a key step for many chemical processes in catalysis and surface sciences. A density functional theory (DFT) calculation using generalized gradient approximation (GGA) scheme and supercell model with the inclusion of modified dispersion correction (DFT−D2) has been performed to explore the adsorption trends and evaluate adsorption energies of H, C, N, O, and S (atoms) and H2, C2, N2, O2, and S2 (homonuclear diatomic molecules) on Pt(111) and Pt(100) surfaces for multiple sites, in search of the most active catalytic site. Our chemisorption data revealed that the incorporation of DFT−D2 correction strengthens the adsorption energy by the amount of 0.05 eV to 0.67 eV for atoms and gases. Finally, this study focuses on unveiling catalytic activity of the two seemingly simplest electrochemical reactions; the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on numerous sites of Pt surfaces using the adsorption strength of H and O with the inclusion of DFT−D2 correction, which shows the good consistency with the results of standard DFT calculations. The highest catalytic activity towards HER is shown by Pt(100) in contrast to the best OER catalytic activity by Pt(111) surface with their respective most favorable 4fh and top sites.
“…These are the key reactions for improving air quality, especially in the automotive industries, where platinum is used as the active metal in three‐way catalyst . Over the past few decades, the interaction of atoms or molecules with the platinum surfaces are intensively studied in surface science and achieved a great deal of attention both experimentally as well as computationally majorly due to its scientific and industrial importance in chemical and petroleum applications.…”
Section: Introductionmentioning
confidence: 99%
“…Furthermore, the chemisorption of atoms (H, C, N, O, and S) takes an important role in the reactions of the chemical industries mainly contained in the reactions of hydrocarbon production, ammonia synthesis, oxidation, corrosion, and petroleum re‐forming . The intrinsically fundamental interest of the interaction of atoms with metal surfaces is relevant to catalytic chemistry.…”
Section: Introductionmentioning
confidence: 99%
“…Nevertheless, platinum is one of the most expensive metal and consequently, our main interest is to modify its properties to achieve higher activity or selectivity in a catalytic reaction so that less metal would be required. In this regard, computational simulations can deliver useful and rational perspectives into chemical reactions by predicting a system's geometric and/or electronic structure at the atomic scale …”
Section: Introductionmentioning
confidence: 99%
“…Atomic and molecular interactions of hydrogen,,− and oxygen,−, are most intensively and extensively studied on platinum surfaces which play an important role in numerous processes central to clean energy sources. Simultaneously, it will provide a platform to study the hydrogen/oxygen bonding between intermediates for the many chemical reactions which are performed on the transition metal surfaces.…”
Section: Introductionmentioning
confidence: 99%
“…Simultaneously, it will provide a platform to study the hydrogen/oxygen bonding between intermediates for the many chemical reactions which are performed on the transition metal surfaces. In the past few decades, countless experimental and DFT studies have been carried out for atomic hydrogen,,− and oxygen,−, adsorption on platinum surfaces and found that the fcc hollow is the most stable adsorption site on Pt(111) surface whereas hcp and top are less stable for the adsorption of H and O. However, for the Pt(100) surface bridge site is the most promising site.…”
The computational study of chemisorption of atoms and gases intends to provide a great insight in the developing of an up‐to‐date elusive assessment of a correct choice of the site for the adsorption on platinum surfaces i. e. a key step for many chemical processes in catalysis and surface sciences. A density functional theory (DFT) calculation using generalized gradient approximation (GGA) scheme and supercell model with the inclusion of modified dispersion correction (DFT−D2) has been performed to explore the adsorption trends and evaluate adsorption energies of H, C, N, O, and S (atoms) and H2, C2, N2, O2, and S2 (homonuclear diatomic molecules) on Pt(111) and Pt(100) surfaces for multiple sites, in search of the most active catalytic site. Our chemisorption data revealed that the incorporation of DFT−D2 correction strengthens the adsorption energy by the amount of 0.05 eV to 0.67 eV for atoms and gases. Finally, this study focuses on unveiling catalytic activity of the two seemingly simplest electrochemical reactions; the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on numerous sites of Pt surfaces using the adsorption strength of H and O with the inclusion of DFT−D2 correction, which shows the good consistency with the results of standard DFT calculations. The highest catalytic activity towards HER is shown by Pt(100) in contrast to the best OER catalytic activity by Pt(111) surface with their respective most favorable 4fh and top sites.
We
have physicochemically characterized the formation of PtRu nanoparticles,
deposited by evaporation onto highly oriented pyrolytic graphite,
using in situ X-ray photoelectron spectroscopy, ex situ high-angle annular dark-field/scanning transmission
electron microscopy, electron energy loss spectroscopy, and time-of-flight
secondary ion mass spectrometry. We used three different orders of
metal deposition: Pt evaporated onto Ru, Ru evaporated onto Pt and
both metals evaporated simultaneously, and then followed the evolutions
of the alloys as a function of annealing temperature. The C 1s, O
1s, Ru 3d, and Pt 4f core level spectra were employed to describe
the alloying interactions between the metals. For all deposition methods,
Ru diffuses to the NP surface through the Pt, and not the reverse.
Each of the preparation methods produces surface and volume structures
that differ from those of the others, even after prolonged annealing
at temperatures over 700 °C, indicating the source of confusion
in the literature concerning the physicochemical characterization
of PtRu nanoparticles.
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