The Experts below are selected from a list of 38667 Experts worldwide ranked by ideXlab platform
Yali Cao - One of the best experts on this subject based on the ideXlab platform.
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a two pronged strategy boosting electrocatalytic oxygen reduction Reaction Property based on the ni mno synergistic effect and high conductivity of rod like ni mno n c composites prepared via simple solution free route
Journal of Power Sources, 2021Co-Authors: Hongyu Zhang, Baolin Liu, Shiqiang Wang, Yali CaoAbstract:Abstract To develop a low-cost and high-efficient electrocatalyst as a substitution of Pt/C for oxygen reduction Reaction (ORR) is of great significance. We propose simple “two-pronged” strategy to boost synchronously the electrocatalytic activity and stability via the combination of the active MnO and metallic Ni with the conductive N-doped carbon (N–C) materials. The synergistic effect of active species between MnO and metallic Ni enables Ni–MnO/N–C composites to motivate-boost catalytic activity, the N–C greatly enhances the conductivity and endows Ni–MnO/N–C composites with large surface area for ORR. To our satisfaction, the Ni–MnO/N–C composites exhibits robust electrocatalytic ORR activity with the limiting current density (J) of 6.39 mA cm−2, the half-wave potential (E1/2) of 0.81 V vs. RHE and an ideal four-electron transfer pathway, competing to the commercial Pt/C. Furthermore, the Ni–MnO/N–C composites as a cathode in assembled Zn-air battery shows the power density of 179 mW cm−2, delivers the specific capacity of 702 mA h g−1 at a discharge current density of 10 mA cm−2 while utilizing 84% of the theoretical capacity (~835 mA h g−1). This work highlights a new feasible strategy to explore an efficient electrocatalyst via synchronously heightening the catalytic activity and conductivity.
Alexandre Varnek - One of the best experts on this subject based on the ideXlab platform.
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Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions.
International journal of molecular sciences, 2020Co-Authors: Assima Rakhimbekova, Timur I. Madzhidov, R. I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre VarnekAbstract:Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical Reactions (Quantitative Reaction-Property Relationships (QRPR)) has been reported to date. The point is that a chemical Reaction is a much more complex object than an individual molecule, and its yield, thermodynamic and kinetic characteristics depend not only on the structures of reactants and products but also on experimental conditions. The QRPR models’ performance largely depends on the way that chemical transformation is encoded. In this study, various AD definition methods extensively used in QSAR/QSPR studies of individual molecules, as well as several novel approaches suggested in this work for Reactions, were benchmarked on several Reaction datasets. The ability to exclude wrong Reaction types, increase coverage, improve the model performance and detect Y-outliers were tested. As a result, several “best” AD definitions for the QRPR models predicting Reaction characteristics have been revealed and tested on a previously published external dataset with a clear AD definition problem.
Hongyu Zhang - One of the best experts on this subject based on the ideXlab platform.
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a two pronged strategy boosting electrocatalytic oxygen reduction Reaction Property based on the ni mno synergistic effect and high conductivity of rod like ni mno n c composites prepared via simple solution free route
Journal of Power Sources, 2021Co-Authors: Hongyu Zhang, Baolin Liu, Shiqiang Wang, Yali CaoAbstract:Abstract To develop a low-cost and high-efficient electrocatalyst as a substitution of Pt/C for oxygen reduction Reaction (ORR) is of great significance. We propose simple “two-pronged” strategy to boost synchronously the electrocatalytic activity and stability via the combination of the active MnO and metallic Ni with the conductive N-doped carbon (N–C) materials. The synergistic effect of active species between MnO and metallic Ni enables Ni–MnO/N–C composites to motivate-boost catalytic activity, the N–C greatly enhances the conductivity and endows Ni–MnO/N–C composites with large surface area for ORR. To our satisfaction, the Ni–MnO/N–C composites exhibits robust electrocatalytic ORR activity with the limiting current density (J) of 6.39 mA cm−2, the half-wave potential (E1/2) of 0.81 V vs. RHE and an ideal four-electron transfer pathway, competing to the commercial Pt/C. Furthermore, the Ni–MnO/N–C composites as a cathode in assembled Zn-air battery shows the power density of 179 mW cm−2, delivers the specific capacity of 702 mA h g−1 at a discharge current density of 10 mA cm−2 while utilizing 84% of the theoretical capacity (~835 mA h g−1). This work highlights a new feasible strategy to explore an efficient electrocatalyst via synchronously heightening the catalytic activity and conductivity.
Assima Rakhimbekova - One of the best experts on this subject based on the ideXlab platform.
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Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions.
International journal of molecular sciences, 2020Co-Authors: Assima Rakhimbekova, Timur I. Madzhidov, R. I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre VarnekAbstract:Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical Reactions (Quantitative Reaction-Property Relationships (QRPR)) has been reported to date. The point is that a chemical Reaction is a much more complex object than an individual molecule, and its yield, thermodynamic and kinetic characteristics depend not only on the structures of reactants and products but also on experimental conditions. The QRPR models’ performance largely depends on the way that chemical transformation is encoded. In this study, various AD definition methods extensively used in QSAR/QSPR studies of individual molecules, as well as several novel approaches suggested in this work for Reactions, were benchmarked on several Reaction datasets. The ability to exclude wrong Reaction types, increase coverage, improve the model performance and detect Y-outliers were tested. As a result, several “best” AD definitions for the QRPR models predicting Reaction characteristics have been revealed and tested on a previously published external dataset with a clear AD definition problem.
Shiqiang Wang - One of the best experts on this subject based on the ideXlab platform.
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a two pronged strategy boosting electrocatalytic oxygen reduction Reaction Property based on the ni mno synergistic effect and high conductivity of rod like ni mno n c composites prepared via simple solution free route
Journal of Power Sources, 2021Co-Authors: Hongyu Zhang, Baolin Liu, Shiqiang Wang, Yali CaoAbstract:Abstract To develop a low-cost and high-efficient electrocatalyst as a substitution of Pt/C for oxygen reduction Reaction (ORR) is of great significance. We propose simple “two-pronged” strategy to boost synchronously the electrocatalytic activity and stability via the combination of the active MnO and metallic Ni with the conductive N-doped carbon (N–C) materials. The synergistic effect of active species between MnO and metallic Ni enables Ni–MnO/N–C composites to motivate-boost catalytic activity, the N–C greatly enhances the conductivity and endows Ni–MnO/N–C composites with large surface area for ORR. To our satisfaction, the Ni–MnO/N–C composites exhibits robust electrocatalytic ORR activity with the limiting current density (J) of 6.39 mA cm−2, the half-wave potential (E1/2) of 0.81 V vs. RHE and an ideal four-electron transfer pathway, competing to the commercial Pt/C. Furthermore, the Ni–MnO/N–C composites as a cathode in assembled Zn-air battery shows the power density of 179 mW cm−2, delivers the specific capacity of 702 mA h g−1 at a discharge current density of 10 mA cm−2 while utilizing 84% of the theoretical capacity (~835 mA h g−1). This work highlights a new feasible strategy to explore an efficient electrocatalyst via synchronously heightening the catalytic activity and conductivity.
