MB16 - (M = Sc, Y, La): Perfect Bowl-like Boron Clusters
In this study, we present a perfect (no defects) boron framework manifesting an inherently high-symmetry, bowl-like architecture, denoted as MB16- (M = Sc, Y, La). In MB16-, the B16 is coordinated to M atoms along the C5v-symmetry axis. The bowl-shaped MB16- structure is predicted to be the lowest-energy structure with superior stability, owing to its concentric (2π+10π) dual π aromaticity. Notably, the C5v-symmetry bowl-like B16- is profoundly stabilized through the doping of an M atom, facilitated by strong d-pπ interactions between M and boron motifs, in conjunction with additional electrostatic stabilization by an ...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Xue Dong Lin-Hong Miao Yu-Qian Liu Li-Juan Cui Wei Feng Zhonghua Cui Source Type: research
Electronic and Nonlinear Optical Properties of B(III)-Submonoazaporphyrin- π-Diimide Compounds: A Density Functional Theory Study
This study can provide valuable insights for the development of potential high-performance NLO molecules.PMID:38558323 | DOI:10.1002/cphc.202400035 (Source: Chemphyschem)
Source: Chemphyschem - April 1, 2024 Category: Chemistry Authors: Ting-Ting Liu Na Hou Source Type: research
Electronic and Nonlinear Optical Properties of B(III)-Submonoazaporphyrin- π-Diimide Compounds: A Density Functional Theory Study
This study can provide valuable insights for the development of potential high-performance NLO molecules.PMID:38558323 | DOI:10.1002/cphc.202400035 (Source: Chemphyschem)
Source: Chemphyschem - April 1, 2024 Category: Chemistry Authors: Ting-Ting Liu Na Hou Source Type: research
Effect of Non-Thermal Sulfur Hexafluoride Cold Plasma Modification on Surface Properties of Polyoxymethylene
Chemphyschem. 2024 Mar 28:e202300709. doi: 10.1002/cphc.202300709. Online ahead of print.ABSTRACTX-ray photoelectron spectroscopy was employed to reveal the differences in the chemical structure of the topmost layer after plasma modification. It was found out that changes in the surface properties of the polymer could be observed even after 20 seconds of treatment. The surface becomes hydrophobic or superhydrophobic, with the water contact angles up to 160 degrees. Morphological changes and increased roughness can be observed only in the nanoscale, whereas the structure seems to be unaffected in the microscale. As a result...
Source: Chemphyschem - March 29, 2024 Category: Chemistry Authors: Micha ł Chodkowski Konrad Terpi łowski Lor ánd Románszki Szilvia Kl ébert Mikl ós Mohai Zolt án Károly Source Type: research
Effect of Non-Thermal Sulfur Hexafluoride Cold Plasma Modification on Surface Properties of Polyoxymethylene
Chemphyschem. 2024 Mar 28:e202300709. doi: 10.1002/cphc.202300709. Online ahead of print.ABSTRACTX-ray photoelectron spectroscopy was employed to reveal the differences in the chemical structure of the topmost layer after plasma modification. It was found out that changes in the surface properties of the polymer could be observed even after 20 seconds of treatment. The surface becomes hydrophobic or superhydrophobic, with the water contact angles up to 160 degrees. Morphological changes and increased roughness can be observed only in the nanoscale, whereas the structure seems to be unaffected in the microscale. As a result...
Source: Chemphyschem - March 29, 2024 Category: Chemistry Authors: Micha ł Chodkowski Konrad Terpi łowski Lor ánd Románszki Szilvia Kl ébert Mikl ós Mohai Zolt án Károly Source Type: research
Effect of Non-Thermal Sulfur Hexafluoride Cold Plasma Modification on Surface Properties of Polyoxymethylene
Chemphyschem. 2024 Mar 28:e202300709. doi: 10.1002/cphc.202300709. Online ahead of print.ABSTRACTX-ray photoelectron spectroscopy was employed to reveal the differences in the chemical structure of the topmost layer after plasma modification. It was found out that changes in the surface properties of the polymer could be observed even after 20 seconds of treatment. The surface becomes hydrophobic or superhydrophobic, with the water contact angles up to 160 degrees. Morphological changes and increased roughness can be observed only in the nanoscale, whereas the structure seems to be unaffected in the microscale. As a result...
Source: Chemphyschem - March 29, 2024 Category: Chemistry Authors: Micha ł Chodkowski Konrad Terpi łowski Lor ánd Románszki Szilvia Kl ébert Mikl ós Mohai Zolt án Károly Source Type: research
A Density Functional Theory Analysis of Electrochemical Oxidation of Methane to Alcohol over High-entropy Oxide (CoCrFeMnNi)3O4 Catalysts
In this study, we utilize density functional theory to explore the potential of the (CoCrFeMnNi)3O4 (CCFMN) high entropy oxide (HEO) for electrochemical oxidation of methane to methanol and ethanol, alongside their competition with CO2 production. Our primary focus in this study is on thermodynamics, enabling a prompt analysis of the catalyst's potential, with the calculation of electrochemical barriers falling beyond our scope. Among all potential active sites within the CCFMN HEO, we identify Co as the most active site for methane activation when using carbonate ions as oxidants. This results in methanol production with ...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: M R Ashwin Kishore Sungwoo Lee Jong Suk Yoo Source Type: research
Evolution of Excited-State Behaviors of Gold Complexes, Nanoclusters and Nanoparticles
Chemphyschem. 2024 Mar 28:e202300687. doi: 10.1002/cphc.202300687. Online ahead of print.ABSTRACTMetal nanomaterials have been extensively investigated owing to their unique properties in contrast to bulk counterparts. Gold nanoparticles (e.g., 3-100 nm) show quasi-continuous energy bands, while gold nanoclusters (<3 nm) and complexes exhibit discrete energy levels and display entirely different photophysical properties than regular nanoparticles. This review summarizes the electronic dynamics of these three types of gold materials studied by ultrafast spectroscopy. Briefly, for gold nanoparticles, their electronic rela...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: Linlin Zeng Meng Zhou Rongchao Jin Source Type: research
Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance
Chemphyschem. 2024 Mar 28:e202400010. doi: 10.1002/cphc.202400010. Online ahead of print.ABSTRACTComputationally predicting the performance of catalysts under reaction conditions is a challenging task due to the complexity of catalytic surfaces and their evolution in situ, different reaction paths, and the presence of solid-liquid interfaces in the case of electrochemistry. We demonstrate here how relatively simple machine learning models can be found that enable prediction of experimentally observed onset potentials. Inputs to our model are comprised of data from the oxygen reduction reaction on non-precious transition-me...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: Shyam Deo Melissa Kreider Gaurav Kamat McKenzie Hubert Jos é Zamora Zeledón Lingze Wei Jesse Matthews Nathaniel Keyes Ishaan Singh Thomas Jaramillo Frank Abild-Pedersen Michaela Burke Stevens Kirsten Winther Johannes Voss Source Type: research
A Density Functional Theory Analysis of Electrochemical Oxidation of Methane to Alcohol over High-entropy Oxide (CoCrFeMnNi)3O4 Catalysts
In this study, we utilize density functional theory to explore the potential of the (CoCrFeMnNi)3O4 (CCFMN) high entropy oxide (HEO) for electrochemical oxidation of methane to methanol and ethanol, alongside their competition with CO2 production. Our primary focus in this study is on thermodynamics, enabling a prompt analysis of the catalyst's potential, with the calculation of electrochemical barriers falling beyond our scope. Among all potential active sites within the CCFMN HEO, we identify Co as the most active site for methane activation when using carbonate ions as oxidants. This results in methanol production with ...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: M R Ashwin Kishore Sungwoo Lee Jong Suk Yoo Source Type: research
Evolution of Excited-State Behaviors of Gold Complexes, Nanoclusters and Nanoparticles
Chemphyschem. 2024 Mar 28:e202300687. doi: 10.1002/cphc.202300687. Online ahead of print.ABSTRACTMetal nanomaterials have been extensively investigated owing to their unique properties in contrast to bulk counterparts. Gold nanoparticles (e.g., 3-100 nm) show quasi-continuous energy bands, while gold nanoclusters (<3 nm) and complexes exhibit discrete energy levels and display entirely different photophysical properties than regular nanoparticles. This review summarizes the electronic dynamics of these three types of gold materials studied by ultrafast spectroscopy. Briefly, for gold nanoparticles, their electronic rela...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: Linlin Zeng Meng Zhou Rongchao Jin Source Type: research
Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance
Chemphyschem. 2024 Mar 28:e202400010. doi: 10.1002/cphc.202400010. Online ahead of print.ABSTRACTComputationally predicting the performance of catalysts under reaction conditions is a challenging task due to the complexity of catalytic surfaces and their evolution in situ, different reaction paths, and the presence of solid-liquid interfaces in the case of electrochemistry. We demonstrate here how relatively simple machine learning models can be found that enable prediction of experimentally observed onset potentials. Inputs to our model are comprised of data from the oxygen reduction reaction on non-precious transition-me...
Source: Chemphyschem - March 28, 2024 Category: Chemistry Authors: Shyam Deo Melissa Kreider Gaurav Kamat McKenzie Hubert Jos é Zamora Zeledón Lingze Wei Jesse Matthews Nathaniel Keyes Ishaan Singh Thomas Jaramillo Frank Abild-Pedersen Michaela Burke Stevens Kirsten Winther Johannes Voss Source Type: research
Possibilities and Limitations of Kinetic Studies in pls. insert line break here On-Surface Synthesis by pls. insert 2nd linebreak here Real Time X-ray Photoelectron Spectroscopy
Chemphyschem. 2024 Mar 25:e202400156. doi: 10.1002/cphc.202400156. Online ahead of print.ABSTRACTThe kinetics of coupling reactions on surfaces can be quantitatively studied in real time by X-ray Photoelectron Spectroscopy (XPS). From fitting experimental data, kinetic reaction parameters such as the rate constant's pre-exponential and activation energy can be deduced and compared to quantum chemical simulations. To elucidate the possibilities and limitations of this approach, we propose studies in which experimental data are first simulated and subsequently fitted. Knowing the exact kinetic parameters used in the simulati...
Source: Chemphyschem - March 26, 2024 Category: Chemistry Authors: Markus Lackinger Source Type: research
Pressure Induces Six-fold Coordination for the Lighter Pnictides Phosphorus and Arsenic Triiodide
In this study, we employ an evolutionary algorithm in conjunction with first-principles density functional theory (DFT) calculations to comprehensively investigate the structural transitions, electronic properties, and chemical bonding behaviors of XI3 compounds, where X denotes phosphorus (P) and arsenic (As), across a range of elevated pressures. Our computational analyses reveal a distinctive phenomenon occurring under compression, wherein the initially trigonal structures of PI3 (P 63) and AsI3 (R-3) undergo an intriguing transformation, leading to the emergence of six-coordinated monoclinic phases (C2/m) at 6 GPa and ...
Source: Chemphyschem - March 26, 2024 Category: Chemistry Authors: Pranab Gain Soumya Mondal Ayan Datta Source Type: research
Coarsening of quasi two-dimensional emulsions formed by islands in free-standing smectic films
Chemphyschem. 2024 Mar 26:e202400166. doi: 10.1002/cphc.202400166. Online ahead of print.ABSTRACTWe study the coarsening behavior of assemblies of islands on smectic A freely suspended films in ISS microgravity experiments. The islands can be regarded as liquid inclusions in a two-dimensional fluid in analogy to liquid droplets of the discontinuous phase of an emulsion. The coarsening is effectuated by two processes, predominantly by island coalescence, but to some extend also by Ostwald ripening, whereby large islands grow at the expense of surrounding smaller ones. A peculiarity of this system is that the continuous and ...
Source: Chemphyschem - March 26, 2024 Category: Chemistry Authors: Christoph Klopp Torsten Trittel Ralf Stannarius Source Type: research
