Article
Chemistry, Physical
Nicholas A. Szaro, Mubarak Bello, Charles H. Fricke, Olajide H. Bamidele, Andreas Heyden
Summary: This study compares the accuracy of DFT and RPA methods for the ethane dehydrogenation reaction on Pt(111), finding that PBE and RPBE without dispersion correction can closely model the energy calculated by RPA. However, RPA fails to accurately describe the gas phase energy as unsaturation and chain-length increase in hydrocarbons. RPBE has the best accuracy-to-cost ratio, suggesting that RPA may not be superior to RPBE or BEEF-vdW.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Xiaoting Chen, Marc T. M. Koper
Summary: Using in situ electrochemical atomic force microscopy (EC-AFM), we observed that the presence of Na+ cations is necessary to trigger cathodic etching of polycrystalline Pt electrode; during cathodic corrosion, the surface structure of single-crystalline Pt electrode undergoes significant changes, resulting in a highly roughened surface.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Crystallography
Guocai Tian, Huanhuan Du, Hongmei Zhang
Summary: The reactivity and adsorption behavior of three pyridine amide additives on the Pt(111) surface were studied using first principle calculations. The additives form stable protective films on the Pt surface, inhibiting dendrite formation and resulting in a smooth aluminum deposition layer.
Article
Chemistry, Physical
Chengjing Mi, Yanping Huang, Fengtao Chen, Kui Wu, Weiyan Wang, Yunquan Yang
Summary: DFT calculations were used to study the catalytic dehydrogenation of methylcyclohexane on Ni-Pt(111) catalyst, which showed weaker binding strength between species and surface metal atoms compared to Pt(111). Pt was identified as the main active component in stable adsorption configurations on Ni-Pt(111).
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Kaline Nascimento da Silva, Elton Sitta
Summary: This study observed and mapped for the first time the oscillatory methanol electrooxidation reaction on Pt(111) in non-adsorbing anion solutions and in the presence of small amounts of sulfate anions. The presence of sulfate strongly inhibits the reaction, possibly due to sulfate adlayer formation on {111} domains.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Junqing Yin, Masahiro Ehara, Shigeyoshi Sakaki
Summary: Single-atom alloys (SAAs) are promising catalysts that can reduce costs without sacrificing activity. The relative stability of SAAs depends on the interaction energy and coverage between different metal atoms. The electronic structures play a significant role in determining the properties of SAAs, with copper and nickel atoms having weaker interaction energies compared to gold and platinum atoms. These findings are important for the design of efficient catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yang Song, Chaoquan Hu, Chang Li, Xuebing Xu
Summary: The butane dehydrogenation at different butane coverages on the Pt(111) surface was investigated using density functional theory (DFT) calculations. It was found that the coverage has a strong influence on the reaction activity but no obvious effect on the reaction pathway. Deeper dehydrogenation and primary occurrence of C-C bond cleavage were observed at lower coverage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Huanhuan Du, Guocai Tian
Summary: The study investigated the impact of functional group substitution on the reactivity and adsorption behavior of aluminum ILs on the Pt surface using first-principles methods. It was found that certain imidazolium ILs tend to adsorb on the Pt surface, aiding in the deposition of aluminum.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Multidisciplinary
Lukas Hormann, Andreas Jeindl, Oliver T. Hofmann
Summary: Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. A study found that a change in interface structure can introduce a shift in function. Researchers achieved this by using tetrachloropyrazine on Pt(111), which created switchable interface structures with significantly different adsorption geometries. These structures facilitated different work function changes and coherent fractions, making them ideal for reading out the interface state. The possibility of reversible switching between different classes of structures was demonstrated, creating a dynamic interface for potential applications in organic electronics.
Article
Chemistry, Physical
Griffin Ruehl, S. Elizabeth Harman, Liney Arnadottir, Charles T. Campbell
Summary: The study measured the heat of adsorption of acetonitrile on Pt(111) surface as a function of coverage, revealing a difference in adsorption heats at different temperatures and their impact on saturation coverage. The estimated adhesion energy for liquid acetonitrile on Pt(111) was found to be lower than water, benzene, and phenol, but higher than methanol and formic acid. This information can be useful in estimating the effect of acetonitrile as a solvent on the adsorption energies of catalytic reactants compared to gas phase.
Article
Chemistry, Physical
Marvin C. Schmidt, Smadar Attia, Carsten Schroeder, Ann-Katrin Baumann, Swetlana Schauermann
Summary: A mechanistic study on the formation and distribution of acetophenone dimers on the Pt(111) surface with different H coverages was conducted. The study found that at high coverage, acetyl/phenyl dimers were prevalent, while at low coverage, ketone-enol dimers prevailed. This indicates a critical dependence of the dimer formation on the surface coverage of H species.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Leonhard Winter, Simon Trzeciak, Cynthia C. Fernandez, Stephen Massicot, Timo Talwar, Florian Maier, Dirk Zahn, Hans-Peter Steinrueck
Summary: The SCILL concept is a promising method to enhance the selectivity of hydrogenation reactions. By studying the modification of Pt(111) surface with imidazolium ionic liquid, it is found that the IL film can effectively block the adsorption of 1-butene while not significantly affecting the adsorption of 1,3-butadiene. The densification/relaxation of the IL film is proposed as the key mechanism to control olefin adsorption.
Article
Chemistry, Physical
Zhexi Lin, Shizhong Liu, Steven R. Denny, William N. Porter, Stavros Caratzoulas, J. Anibal Boscoboinik, Dionisios G. Vlachos, Jingguang G. Chen
Summary: The study investigated the active sites of WOx/Pt model surfaces using carbon monoxide and isopropyl alcohol as probe molecules, identifying two distinct active sites responsible for different reaction pathways. Various experimental techniques and computational methods were combined to provide insights into the design of relevant catalysts for the catalytic upgrading of biomass-derived oxygenates.
Article
Chemistry, Physical
Wataru Osada, Shunsuke Tanaka, Kozo Mukai, Mitsuaki Kawamura, YoungHyun Choi, Fumihiko Ozaki, Taisuke Ozaki, Jun Yoshinobu
Summary: Hydrogen spillover processes on the single atom alloy catalyst Pd/Cu(111) were investigated using experimental and theoretical methods. Real-time observation of hydrogen spillover onto Cu(111) was achieved using infrared reflection absorption spectroscopy, providing insights into the reaction mechanism.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jie Wei, Zheng-da He, Wei Chen, Yan-Xia Chen, Elizabeth Santos, Wolfgang Schmickler
Summary: The activity of Pt(111) electrodes for the hydrogen evolution reaction in 0.5M H2SO4 solution increases with continuous potential cycling. Changes in cyclic voltammograms after the hydrogen evolution reaction show a decrease in current waves for hydrogen and sulfate adsorption, possibly due to absorption of a small amount of hydrogen in the subsurface layer.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Mark Muir, Michael Trenary
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Mohammed K. Abdel-Rahman, Michael Trenary
Article
Chemistry, Physical
Mark Muir, David L. Molina, Arephin Islam, Mohammed K. Abdel-Rahman, Michael Trenary
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Dominic A. Esan, Michael Trenary
Summary: The adsorption behavior of CO on Pt nanoclusters on a single layer of graphene grown on the Ru(0001) surface was studied using RAIRS and TPD, revealing that the complete coverage of Ru(0001) by graphene can reduce CO adsorption. The RAIRS intensity for CO on Pt/Gr/Ru(0001) was found to be nine times higher than that on Ru(0001) on a per molecule basis.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
David L. Molina, Mark Muir, Mohammed K. Abdel-Rahman, Michael Trenary
Summary: The study investigated the selective hydrogenation of acetylene on both a clean Ag(111) surface and on a Pd/Ag(111) single-atom-alloy surface using RAIRS and TPR techniques. By exposing the surfaces to atomic hydrogen generated by a hot filament, hydrogen atoms were found to react with acetylene to produce adsorbed ethylene at 85 K. The formation of ethylene and ethane was detected, but no acetylene coupling products, such as benzene, were found.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Buddhika S. A. Gedara, Mark Muir, Arephin Islam, Dairong Liu, Michael Trenary
Summary: The study found that Ag atoms can migrate to cover Pd islands at room temperature, leading to vacancies in the middle of the islands and second layer growth. Upon annealing, most Pd islands are encapsulated by Ag atoms to form an Ag/Pd/Ag(111) structure.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Correction
Chemistry, Physical
Minhui Lee, Emiko Kazuma, Chi Zhang, Michael Trenary, Jun Takeya, Jaehoon Jung, Yousoo Kim
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Minhui Lee, Emiko Kazuma, Chi Zhang, Michael Trenary, Jun Takeya, Jaehoon Jung, Yousoo Kim
Summary: The dissociation of O-2 molecules chemisorbed on silver surfaces has been studied at the single-molecule level on Ag(110) using a scanning tunneling microscope (STM). The dissociation reaction was predominantly triggered by inelastically tunneled holes from the STM tip, influenced by the significantly distributed density of states below the Fermi level of the substrate. Action spectroscopy with the STM and density functional theory calculations revealed that direct ladder-climbing excitation of high-order overtones of the O-O stretching mode, enhanced by molecule-surface interactions, is the cause of the O-2 dissociation reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ravi Ranjan, Mark Muir, David L. Molina, Michael Trenary
Summary: In this study, the reflection absorption infrared spectra (RAIRS) of 1-propanol on the Ag(111) surface were simulated using density functional theory calculations. The results were compared to the corresponding experimental spectra, indicating that 1-propanol adsorbs as one specific conformer on the surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Buddhika S. A. Gedara, Michael Trenary
Summary: Scanning tunneling microscopy was used to compare the evolution of Pd islands on Ag(111) and Au(111) surfaces. Different behaviors were observed, with large Pd islands and vacancy pits forming on Ag(111), while smaller Pd islands and no vacancy pits were observed on Au(111). The annealing process resulted in Pd diffusion into the subsurface for both surfaces, but the behavior on Au(111) was significantly different due to the herringbone reconstruction providing higher binding energy sites.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Dairong Liu, Linfei Li, Buddhika S. A. Gedara, Michael Trenary, Nan Jiang
Summary: Extensive research on ultrathin ferrous oxide (FeO) islands and films has significantly contributed to understanding their structural and catalytic properties. In this study, scanning tunneling microscopy (STM) was used to investigate the interaction of Pd and Pt with FeO grown on Au(111). The results demonstrate different metal affinities of FeO edges, with Pd preferentially growing on the Fe-terminated edge and Pt preferentially growing on the O-terminated edge, resulting in selectively blocked FeO edges. This study provides new insights into the edge reactivity of FeO/Au(111) and suggests a potential approach for controlling the selectivity of FeO catalysts.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Emiko Kazuma, Minhui Lee, Jaehoon Jung, Michael Trenary, Yousoo Kim
Summary: This study used a scanning tunneling microscope to observe molecular motion and the dissociation of O-2 molecules adsorbed on the Ag(110) surface at a single-molecule level. It demonstrated that plasmonic hot carriers can enable multiple reaction pathways due to their broad energy distribution, allowing access to various adsorbate states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
David L. Molina, Maki Inagaki, Emiko Kazuma, Yousoo Kim, Michael Trenary
Summary: Reflection absorption infrared spectroscopy and temperature-programmed desorption experiments were carried out to investigate the properties of Pt/Cu(111) surfaces. Pt coverage on Cu(111) was varied from multilayer to 0.23 monolayer. As the Pt coverage decreased, isolated Pt atoms and Pt islands were observed, indicating the presence of Pt atoms embedded in the Cu(111) surface. Low coverages of Pt at different temperatures formed single atom alloys (SAAs) with surface Pt only present as isolated atoms replacing Cu atoms in the topmost atomic layer. Adsorption of CO on the Pt atoms of the SAAs led to red-shifted C-O stretch peaks compared to CO on Pt(111), indicating how nearby Cu atoms alter the Pt-CO bonding.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Arephin Islam, David L. Molina, Michael Trenary
Summary: The adsorption behavior of acrolein and its hydrogenation products on Cu(111) was studied using RAIRS and TPD. The results showed that all four molecules adsorb weakly to the surface and desorb at temperatures below 225 K. The alcohols, 2-propenol and 1-propanot, exhibited strong hydrogen bonding in the multilayers but not in the monolayers. The orientation of the molecules changed between the monolayers and multilayers, as indicated by the shift in peak positions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Arephin Islam, Mohammed K. Abdel-Rahman, Michael Trenary
Summary: RAIRS was used to study reversible adsorption of propyne on Cu(111) surface at pressures of 5-100 nTorr at room temperature. The pressure dependence of propyne coverage followed a Langmuir isotherm. Thermodynamic parameters such as adsorption heat and entropy change were determined and found to be consistent with literature values.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
