Despite their low cost, safety, environmentally friendliness, and intrinsic non‐flammable nature,... more Despite their low cost, safety, environmentally friendliness, and intrinsic non‐flammable nature, the widespread application of aqueous rechargeable zinc‐based batteries has been held back by their low coulombic efficiency and the notorious dendritic growth at the zinc‐based anodes, along with the fast capacity fading of the cathodes. Herein, an aqueous Zn superbattery that consists of a mixed ZnCO3 MnCO3 grafted onto a graphene aerogel (ZMG) negative electrode and a nanotubular sulfidated NiCoFe layered double hydroxide (LDHS) positive electrode is reported. The alkaline ZMG││LDHS superbattery delivers an excellent capacity and a superb rate capability (356 mA h g−1cathode (89 mA h g−1total mass) at 12 A g−1; 108 mA h g−1cathode at 300 A g−1), extremely high specific energy and power (568 W h kg−1cathode or 15.8 mW h cm−3, 429 kW kg−1cathode or 11.9 W cm−3), along with a high output voltage (1.8 V). The device also exhibits unprecedented cycling stability (99.2% capacity retentio...
The need for enhanced energy storage and improved catalysts has led researchers to explore advanc... more The need for enhanced energy storage and improved catalysts has led researchers to explore advanced functional materials for sustainable energy production and storage. Herein, we demonstrate a reductive electrosynthesis approach to prepare a layer-by-layer (LbL) assembled trimetallic Fe-Co-Ni metal-organic framework (MOF) in which the metal cations within each layer or at the interface of the two layers are linked to one another by bridging 2-amino-1,4-benzenedicarboxylic acid linkers. Tailoring catalytically active sites in an LbL fashion affords a highly porous material that exhibits excellent trifunctional electrocatalytic activities toward the hydrogen evolution reaction (ηj=10 = 116 mV), oxygen evolution reaction (ηj=10 = 254 mV), as well as oxygen reduction reaction (half-wave potential = 0.75 V vs reference hydrogen electrode) in alkaline solutions. The dispersion-corrected density functional theory calculations suggest that the prominent catalytic activity of the LbL MOF toward the HER, OER, and ORR is due to the initial negative adsorption energy of water on the metal nodes and the elongated O-H bond length of the H2O molecule. The Fe-Co-Ni MOF-based Zn-air battery exhibits a remarkable energy storage performance and excellent cycling stability of over 700 cycles that outperform the commercial noble metal benchmarks. When assembled in an asymmetric device configuration, the activated carbon||Fe-Co-Ni MOF supercapacitor provides a superb specific energy and a power of up to 56.2 W h kg-1 and 42.2 kW kg-1, respectively. This work offers not only a novel approach to prepare an LbL assembled multimetallic MOF but also provides a benchmark for a multifunctional electrocatalyst for water splitting and Zn-air batteries.
DFT calculations are utilised to investigate the CO oxidation on the C<sub>20</sub>, ... more DFT calculations are utilised to investigate the CO oxidation on the C<sub>20</sub>, BC<sub>19</sub>, and NC<sub>19</sub> clusters. For CO oxidation over considered clusters, two continuous steps are proposed that in each step one CO<sub>2</sub> molecule is released from clusters surface. The calculations demonstrate that in the case of the C<sub>20</sub> cluster, the first step of CO oxidation takes place through the ER mechanism on two routes with a barrier height of 1.06 eV and 2.57 eV for the rate-limiting step. Also, in the cases of BC<sub>19</sub> and NC<sub>19</sub> clusters, both reaction paths occur via the ER mechanism. The activation energy of the first reaction step is about 0.53 and 0.46 eV, while it is negligible for the second step that is 0.04 and 0.18 eV for BC<sub>19</sub> and NC<sub>19</sub> clusters, respectively. Based on the present theoretical results, t...
Abstract Using green (eco-friendly) inhibitors to prevent metal corrosion is one of the global de... more Abstract Using green (eco-friendly) inhibitors to prevent metal corrosion is one of the global demands because of their nature-friendly features. Quinoa seed as a green effective inhibitor significantly lowered the corrosion rate of various materials. Herein, the first measurements of the inhibition performance of quinoa seed on corrosion behavior of carbon steel were reported. In particular, the corrosion behavior of carbon steel in 1 M HCl solution was studied using electrochemical tests including Tafel polarization and electrochemical impedance spectroscopy (EIS). Tafel polarization analysis revealed that the inhibition efficiency range reached 85–98 % when the inhibitor concentration in the solution is 0.25–4 g/L. Besides, atomic force microscopy and field–emission scanning electron microscopy techniques were utilized to study the surfaces of corroded specimens. The highest inhibition efficiency measured for 2 g/L quinoa seed. Tafel polarization and EIS calculations indicated that the adsorption of quinoa seed molecules on the steel substrate followed the Langmuir isotherm mechanism where the physical adsorption energy (ΔG°ads) found to be about -17 kJ/mol. It was also found that, by increasing temperature up to 313 K, the inhibition efficiency decreased down to 86.9 % when the inhibitor concentration was 2 g/L. To further analyze the adsorption behavior of quinoa seed on the carbon steel surface, molecular dynamics simulation, and ab-initio calculations were performed. This study is of interest to many experimental and theoretical groups and has great application potential in industries.
Using first-principles calculations for angstrom-sized pores (3–10 Å), we investigate pore-partic... more Using first-principles calculations for angstrom-sized pores (3–10 Å), we investigate pore-particle interaction. The translocation energy barrier (TEB) plays important role for the angstrom-scale pores created in 2D-materials such as graphene which is calculated for the translocation of rare gases (He, Ne, Ar, Xe), diatomic molecules (H2 and N2), CO2, and CH4. The critical incident angle (the premeance beyond that is zero) was found to be 40°, which is different from classical model’s prediction of 19–37°. The calculated TEB (Δ) and the surface diffusion energy barrier (Δ′) for the particles with small kinetic diameter (He, Ne and H2), show that the direct flow is the dominant permeation mechanism (Δ ≈ 0 and Δ′ > 30 meV). For the other particles with larger kinetic diameters (Ar, Kr, N2, CH4 and CO2), we found that both surface diffusion and direct flow mechanisms are possible, i.e. Δ and Δ′ ≠ 0. This work provides important insights into the gas permeation theory and into the de...
Despite their low cost, safety, environmentally friendliness, and intrinsic non‐flammable nature,... more Despite their low cost, safety, environmentally friendliness, and intrinsic non‐flammable nature, the widespread application of aqueous rechargeable zinc‐based batteries has been held back by their low coulombic efficiency and the notorious dendritic growth at the zinc‐based anodes, along with the fast capacity fading of the cathodes. Herein, an aqueous Zn superbattery that consists of a mixed ZnCO3 MnCO3 grafted onto a graphene aerogel (ZMG) negative electrode and a nanotubular sulfidated NiCoFe layered double hydroxide (LDHS) positive electrode is reported. The alkaline ZMG││LDHS superbattery delivers an excellent capacity and a superb rate capability (356 mA h g−1cathode (89 mA h g−1total mass) at 12 A g−1; 108 mA h g−1cathode at 300 A g−1), extremely high specific energy and power (568 W h kg−1cathode or 15.8 mW h cm−3, 429 kW kg−1cathode or 11.9 W cm−3), along with a high output voltage (1.8 V). The device also exhibits unprecedented cycling stability (99.2% capacity retentio...
The need for enhanced energy storage and improved catalysts has led researchers to explore advanc... more The need for enhanced energy storage and improved catalysts has led researchers to explore advanced functional materials for sustainable energy production and storage. Herein, we demonstrate a reductive electrosynthesis approach to prepare a layer-by-layer (LbL) assembled trimetallic Fe-Co-Ni metal-organic framework (MOF) in which the metal cations within each layer or at the interface of the two layers are linked to one another by bridging 2-amino-1,4-benzenedicarboxylic acid linkers. Tailoring catalytically active sites in an LbL fashion affords a highly porous material that exhibits excellent trifunctional electrocatalytic activities toward the hydrogen evolution reaction (ηj=10 = 116 mV), oxygen evolution reaction (ηj=10 = 254 mV), as well as oxygen reduction reaction (half-wave potential = 0.75 V vs reference hydrogen electrode) in alkaline solutions. The dispersion-corrected density functional theory calculations suggest that the prominent catalytic activity of the LbL MOF toward the HER, OER, and ORR is due to the initial negative adsorption energy of water on the metal nodes and the elongated O-H bond length of the H2O molecule. The Fe-Co-Ni MOF-based Zn-air battery exhibits a remarkable energy storage performance and excellent cycling stability of over 700 cycles that outperform the commercial noble metal benchmarks. When assembled in an asymmetric device configuration, the activated carbon||Fe-Co-Ni MOF supercapacitor provides a superb specific energy and a power of up to 56.2 W h kg-1 and 42.2 kW kg-1, respectively. This work offers not only a novel approach to prepare an LbL assembled multimetallic MOF but also provides a benchmark for a multifunctional electrocatalyst for water splitting and Zn-air batteries.
DFT calculations are utilised to investigate the CO oxidation on the C<sub>20</sub>, ... more DFT calculations are utilised to investigate the CO oxidation on the C<sub>20</sub>, BC<sub>19</sub>, and NC<sub>19</sub> clusters. For CO oxidation over considered clusters, two continuous steps are proposed that in each step one CO<sub>2</sub> molecule is released from clusters surface. The calculations demonstrate that in the case of the C<sub>20</sub> cluster, the first step of CO oxidation takes place through the ER mechanism on two routes with a barrier height of 1.06 eV and 2.57 eV for the rate-limiting step. Also, in the cases of BC<sub>19</sub> and NC<sub>19</sub> clusters, both reaction paths occur via the ER mechanism. The activation energy of the first reaction step is about 0.53 and 0.46 eV, while it is negligible for the second step that is 0.04 and 0.18 eV for BC<sub>19</sub> and NC<sub>19</sub> clusters, respectively. Based on the present theoretical results, t...
Abstract Using green (eco-friendly) inhibitors to prevent metal corrosion is one of the global de... more Abstract Using green (eco-friendly) inhibitors to prevent metal corrosion is one of the global demands because of their nature-friendly features. Quinoa seed as a green effective inhibitor significantly lowered the corrosion rate of various materials. Herein, the first measurements of the inhibition performance of quinoa seed on corrosion behavior of carbon steel were reported. In particular, the corrosion behavior of carbon steel in 1 M HCl solution was studied using electrochemical tests including Tafel polarization and electrochemical impedance spectroscopy (EIS). Tafel polarization analysis revealed that the inhibition efficiency range reached 85–98 % when the inhibitor concentration in the solution is 0.25–4 g/L. Besides, atomic force microscopy and field–emission scanning electron microscopy techniques were utilized to study the surfaces of corroded specimens. The highest inhibition efficiency measured for 2 g/L quinoa seed. Tafel polarization and EIS calculations indicated that the adsorption of quinoa seed molecules on the steel substrate followed the Langmuir isotherm mechanism where the physical adsorption energy (ΔG°ads) found to be about -17 kJ/mol. It was also found that, by increasing temperature up to 313 K, the inhibition efficiency decreased down to 86.9 % when the inhibitor concentration was 2 g/L. To further analyze the adsorption behavior of quinoa seed on the carbon steel surface, molecular dynamics simulation, and ab-initio calculations were performed. This study is of interest to many experimental and theoretical groups and has great application potential in industries.
Using first-principles calculations for angstrom-sized pores (3–10 Å), we investigate pore-partic... more Using first-principles calculations for angstrom-sized pores (3–10 Å), we investigate pore-particle interaction. The translocation energy barrier (TEB) plays important role for the angstrom-scale pores created in 2D-materials such as graphene which is calculated for the translocation of rare gases (He, Ne, Ar, Xe), diatomic molecules (H2 and N2), CO2, and CH4. The critical incident angle (the premeance beyond that is zero) was found to be 40°, which is different from classical model’s prediction of 19–37°. The calculated TEB (Δ) and the surface diffusion energy barrier (Δ′) for the particles with small kinetic diameter (He, Ne and H2), show that the direct flow is the dominant permeation mechanism (Δ ≈ 0 and Δ′ > 30 meV). For the other particles with larger kinetic diameters (Ar, Kr, N2, CH4 and CO2), we found that both surface diffusion and direct flow mechanisms are possible, i.e. Δ and Δ′ ≠ 0. This work provides important insights into the gas permeation theory and into the de...
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