Theoretical investigation of the adsorbate and potential-induced stability of Cu facets during electrochemical CO2 and CO reduction
Chemphyschem. 2024 Feb 26:e202300959. doi: 10.1002/cphc.202300959. Online ahead of print.ABSTRACTThe activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO2RR) are intimately dependent on the catalyst's structure and composition. While engineering catalytic surfaces can improve performance, discovering the key sets of rational design principles remains challenging due to limitations in modeling catalyst stability under operating conditions. Herein, we perform first-principles density functional calculations adopting implicit solvation methods with potential control...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Henry Yu Nitish Govindarajan Stephen E Weitzner Rui Serra-Maia Sneha A Akhade Joel B Varley Source Type: research
The importance of Spin-Polarized Charge Reorganization in the Catalytic Activity of D-Glucose Oxidase
Chemphyschem. 2024 Feb 27:e202400033. doi: 10.1002/cphc.202400033. Online ahead of print.ABSTRACTThe reaction of D-glucose oxidase (GOx) with D- and L-glucose was investigated using confocal fluorescence microscopy and Hall voltage, after the enzyme was adsorbed as a monolayer. By adsorbing the enzyme on a ferromagnetic substrate, we verified that the reaction is spin dependent. This conclusion was supported by monitoring the reaction when the enzyme is adsorbed on a Hall device that does not contain any magnetic elements. The spin dependence is consistent with the chiral-induced spin selectivity (CISS) effect; it can be e...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Naupada Preeyanka Qirong Zhu Tapan-Kumar Das Ron Naaman Source Type: research
Autocombustion Route Derived Zinc Ferrite Nanoparticles as Chemiresistive Sensor for Detection of Alcohol Vapors
Chemphyschem. 2024 Feb 27:e202300730. doi: 10.1002/cphc.202300730. Online ahead of print.ABSTRACTProlonged exposure to alcohol vapors can have detrimental effects on human health, potentially leading to eye irritation, dizziness, and in some cases, damage to the nervous system. The present article aims to provide a comprehensive understanding on the synthesis and characterization of zinc ferrite (ZnFe2O4) nanoparticles, as well as their interactions with a range of alcohol vapors, including methanol, ethanol, n-propanol, and isopropanol. These alcohols differ in their molecular weight, boiling points, diffusivity, and othe...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Bhooma Bhagat Santosh K Gupta Dipankar Mandal Rajib Badyopadhyay Kalisadhan Mukherjee Source Type: research
Theoretical investigation of the adsorbate and potential-induced stability of Cu facets during electrochemical CO2 and CO reduction
Chemphyschem. 2024 Feb 26:e202300959. doi: 10.1002/cphc.202300959. Online ahead of print.ABSTRACTThe activity and product selectivity of electrocatalysts for reactions like the carbon dioxide reduction reaction (CO2RR) are intimately dependent on the catalyst's structure and composition. While engineering catalytic surfaces can improve performance, discovering the key sets of rational design principles remains challenging due to limitations in modeling catalyst stability under operating conditions. Herein, we perform first-principles density functional calculations adopting implicit solvation methods with potential control...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Henry Yu Nitish Govindarajan Stephen E Weitzner Rui Serra-Maia Sneha A Akhade Joel B Varley Source Type: research
The importance of Spin-Polarized Charge Reorganization in the Catalytic Activity of D-Glucose Oxidase
Chemphyschem. 2024 Feb 27:e202400033. doi: 10.1002/cphc.202400033. Online ahead of print.ABSTRACTThe reaction of D-glucose oxidase (GOx) with D- and L-glucose was investigated using confocal fluorescence microscopy and Hall voltage, after the enzyme was adsorbed as a monolayer. By adsorbing the enzyme on a ferromagnetic substrate, we verified that the reaction is spin dependent. This conclusion was supported by monitoring the reaction when the enzyme is adsorbed on a Hall device that does not contain any magnetic elements. The spin dependence is consistent with the chiral-induced spin selectivity (CISS) effect; it can be e...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Naupada Preeyanka Qirong Zhu Tapan-Kumar Das Ron Naaman Source Type: research
Autocombustion Route Derived Zinc Ferrite Nanoparticles as Chemiresistive Sensor for Detection of Alcohol Vapors
Chemphyschem. 2024 Feb 27:e202300730. doi: 10.1002/cphc.202300730. Online ahead of print.ABSTRACTProlonged exposure to alcohol vapors can have detrimental effects on human health, potentially leading to eye irritation, dizziness, and in some cases, damage to the nervous system. The present article aims to provide a comprehensive understanding on the synthesis and characterization of zinc ferrite (ZnFe2O4) nanoparticles, as well as their interactions with a range of alcohol vapors, including methanol, ethanol, n-propanol, and isopropanol. These alcohols differ in their molecular weight, boiling points, diffusivity, and othe...
Source: Chemphyschem - February 27, 2024 Category: Chemistry Authors: Bhooma Bhagat Santosh K Gupta Dipankar Mandal Rajib Badyopadhyay Kalisadhan Mukherjee Source Type: research
The Interplay of Spacer Chirality and Parity in Mesogenic Dimers
In this study, we synthesized a novel series of LC dimers with a chiral center as part of their flexible spacer. The dimers were prepared in racemic and enantiomerically pure forms. Their spacer length and parity were varied to investigate the effect of spacer chirality and parity on mesomorphic behavior and on chiral induction in the nematic phase of achiral mesogens. Our results show that the even-membered chiral dimers only have chiral nematic phases. In contrast, the odd-membered dimers display rich mesomorphism, including the intriguing blue phase (BP) and chiral form of the twist-bend nematic phase (N*TB). The observ...
Source: Chemphyschem - February 26, 2024 Category: Chemistry Authors: Antonija O žegović Anamarija Kne žević Jurica Novak Suzana Šegota Patrick Davidson Andreja Lesac Source Type: research
Identifying Exchangeable Protons in a 1D NMR Spectrum by Spatially Selective Exchange-Editing
Chemphyschem. 2024 Feb 26:e202300713. doi: 10.1002/cphc.202300713. Online ahead of print.ABSTRACTSignals undergoing chemical or conformational exchange in one-dimensional NMR spectra are often identified by deuterium exchange. In order to obtain quantitative information about the dynamic processes involved, one frequently used method is EXchange SpectroscopY (EXSY). To detect all exchange processes, the EXSY experiment requires the acquisition of time-consuming two-dimensional spectra. Here we report a faster alternative, an experiment which uses spatial encoding to extract similar information in a 1D exchange-edited exper...
Source: Chemphyschem - February 26, 2024 Category: Chemistry Authors: Markus Rotzinger Nathalie Schuster Klaus Zangger Source Type: research
The Interplay of Spacer Chirality and Parity in Mesogenic Dimers
In this study, we synthesized a novel series of LC dimers with a chiral center as part of their flexible spacer. The dimers were prepared in racemic and enantiomerically pure forms. Their spacer length and parity were varied to investigate the effect of spacer chirality and parity on mesomorphic behavior and on chiral induction in the nematic phase of achiral mesogens. Our results show that the even-membered chiral dimers only have chiral nematic phases. In contrast, the odd-membered dimers display rich mesomorphism, including the intriguing blue phase (BP) and chiral form of the twist-bend nematic phase (N*TB). The observ...
Source: Chemphyschem - February 26, 2024 Category: Chemistry Authors: Antonija O žegović Anamarija Kne žević Jurica Novak Suzana Šegota Patrick Davidson Andreja Lesac Source Type: research
The Hydrogen Evolution Activity of BaZrS3, BaTiS3, and BaVS3 Â Chalcogenide Perovskites
Chemphyschem. 2024 Feb 23:e202300953. doi: 10.1002/cphc.202300953. Online ahead of print.ABSTRACTChalcogenide perovskites are a class of materials with electronic and optoelectronic properties desirable for solar cells, infrared optics, and computing. The oxide counterparts of these chalcogenides have been studied extensively for their electrocatalytic and photoelectrochemical properties. As chalcogenide perovskites are more covalent, conductive, and stable, we hypothesize that they are more viable as electrocatalysts than oxide perovskites. The goal of this synthetic, experimental, and computational study is to examine th...
Source: Chemphyschem - February 24, 2024 Category: Chemistry Authors: Nicholas Humphrey Alicia Tsung Shantanu Singh Ahamed Irshad Boyang Zhao Sri Narayan Jayakanth Ravichandran Shaama Mallikarjun Sharada Source Type: research
The Hydrogen Evolution Activity of BaZrS3, BaTiS3, and BaVS3 Â Chalcogenide Perovskites
Chemphyschem. 2024 Feb 23:e202300953. doi: 10.1002/cphc.202300953. Online ahead of print.ABSTRACTChalcogenide perovskites are a class of materials with electronic and optoelectronic properties desirable for solar cells, infrared optics, and computing. The oxide counterparts of these chalcogenides have been studied extensively for their electrocatalytic and photoelectrochemical properties. As chalcogenide perovskites are more covalent, conductive, and stable, we hypothesize that they are more viable as electrocatalysts than oxide perovskites. The goal of this synthetic, experimental, and computational study is to examine th...
Source: Chemphyschem - February 24, 2024 Category: Chemistry Authors: Nicholas Humphrey Alicia Tsung Shantanu Singh Ahamed Irshad Boyang Zhao Sri Narayan Jayakanth Ravichandran Shaama Mallikarjun Sharada Source Type: research
A General Model of Impact Sensitivity for Nitrogen-Rich Energetic Materials: A Combined Incremental Theory and Genetic Function Approximation Study
Chemphyschem. 2024 Feb 22:e202400014. doi: 10.1002/cphc.202400014. Online ahead of print.ABSTRACTIn this paper, we report the first example of impact sensitivity prediction based on the genetic function approximation (GFA) as a regression method. The prediction is applicable for a wide variety of chemical families, which include nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc. Within this work, we have obtained 7 empirical models (with 27-32 basis functions), which all provide 0.80 ≤ R2 ≤ 0.83 and 7.2 J ≤ RMSE ≤ 7.8 J (for 450 training set compounds) and 0.64 ≤ R2 ≤ 0.70 and 11.2 J ≤ RMSE â...
Source: Chemphyschem - February 23, 2024 Category: Chemistry Authors: Zhixiang Zhang Yiding Ma Chao Chen Sergey V Bondarchuk Yingzhe Liu Source Type: research
Understanding the electronic and structural effects in ORR intermediate binding on anion-substituted zirconia surfaces
Chemphyschem. 2024 Feb 23:e202300865. doi: 10.1002/cphc.202300865. Online ahead of print.ABSTRACTFor oxygen reduction reaction (ORR), the surface adsorption energies of O* and OH* intermediates are key descriptors for catalytic activity. In this work, we investigate anion-substituted zirconia catalyst surfaces and determine that adsorption energies of O* and OH* intermediates is governed by both structural and electronic effects. When the adsorption energies are not influenced by the structural effects of the catalyst surface, they exhibit a linear correlation with integrated crystal orbital Hamiltonian population (ICOHP) ...
Source: Chemphyschem - February 23, 2024 Category: Chemistry Authors: Sukanya Sinha Tejs Vegge Kirsten T Winther Heine Anton Hansen Source Type: research
A General Model of Impact Sensitivity for Nitrogen-Rich Energetic Materials: A Combined Incremental Theory and Genetic Function Approximation Study
Chemphyschem. 2024 Feb 22:e202400014. doi: 10.1002/cphc.202400014. Online ahead of print.ABSTRACTIn this paper, we report the first example of impact sensitivity prediction based on the genetic function approximation (GFA) as a regression method. The prediction is applicable for a wide variety of chemical families, which include nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc. Within this work, we have obtained 7 empirical models (with 27-32 basis functions), which all provide 0.80 ≤ R2 ≤ 0.83 and 7.2 J ≤ RMSE ≤ 7.8 J (for 450 training set compounds) and 0.64 ≤ R2 ≤ 0.70 and 11.2 J ≤ RMSE â...
Source: Chemphyschem - February 23, 2024 Category: Chemistry Authors: Zhixiang Zhang Yiding Ma Chao Chen Sergey V Bondarchuk Yingzhe Liu Source Type: research
Understanding the electronic and structural effects in ORR intermediate binding on anion-substituted zirconia surfaces
Chemphyschem. 2024 Feb 23:e202300865. doi: 10.1002/cphc.202300865. Online ahead of print.ABSTRACTFor oxygen reduction reaction (ORR), the surface adsorption energies of O* and OH* intermediates are key descriptors for catalytic activity. In this work, we investigate anion-substituted zirconia catalyst surfaces and determine that adsorption energies of O* and OH* intermediates is governed by both structural and electronic effects. When the adsorption energies are not influenced by the structural effects of the catalyst surface, they exhibit a linear correlation with integrated crystal orbital Hamiltonian population (ICOHP) ...
Source: Chemphyschem - February 23, 2024 Category: Chemistry Authors: Sukanya Sinha Tejs Vegge Kirsten T Winther Heine Anton Hansen Source Type: research
