Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron–nickel cell

Canto, G.; Salazar-Ehuan, I.; González‐Sánchez, J.; Tapia, Alejandro; Quijano, Ramiro; Simonetti, S.

doi:10.1016/j.ijhydene.2013.12.039

Cited by 8 publications

(5 citation statements)

References 24 publications

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“…The DDEC method has been previously used to construct force fields for proteins, metal–organic frameworks, ,− zeolites, − and ionic liquids and to study catalysts and other advanced materials. − The method has gone through several generations of improvements, in which the third generation (named DDEC/c3) combines and extends some features of earlier methodologies to produce accurate results across a wider range of material types. , In a previous article, some of us programmed a second generation variant, which we here name the DDEC/cc2 method, into the onetep density functional theory (DFT) program . In this article, we implement the DDEC/c3 method into the onetep program to achieve the following improvements relative to the DDEC/cc2 method: (a) all-electron density partitioning, (b) use of an improved precomputed reference density library, and (c) enforcement of exponential decay constraints to prevent buried atoms from becoming too diffuse.…”

Section: Introductionmentioning

confidence: 99%

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Lee¹,

Limas

Cole

et al. 2014

J. Chem. Theory Comput.

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The density derived electrostatic and chemical (DDEC/c3) method is implemented into the onetep program to compute net atomic charges (NACs), as well as higher-order atomic multipole moments, of molecules, dense solids, nanoclusters, liquids and biomolecules using linear-scaling density functional theory (DFT) in a distributed memory parallel computing environment. For a > 1000 atom model of the oxygenated myoglobin protein, the DDEC/c3 net charge of the adsorbed oxygen molecule is approximately −1 e (in agreement with the Weiss model) using a dynamical mean field theory treatment of the iron atom, but much smaller in magnitude when using the the generalized gradient approximation. For GaAs semiconducting nanorods, the system dipole moment using the DDEC/c3 NACs is about 5% higher in magnitude than the dipole computed directly from the quantum mechanical electron density distribution, and the DDEC/c3 NACs reproduce the electrostatic potential to within approximately 0.1 V on the nanorod's solvent-accessible surface. As examples of conducting materials, we study (i) a 55-atom Pt cluster with an adsorbed CO molecule and (ii) the dense solids Mo 2 C and Pd 3 V. Our results for solid Mo 2 C and Pd 3 V confirm the necessity of a constraint enforcing exponentially decaying electron density in the tails of buried atoms.2

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Section: Introductionmentioning

confidence: 99%

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Lee¹,

Limas

Cole

et al. 2014

J. Chem. Theory Comput.

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“…After hydrogen is adsorbed and activated on Ni 0 , the increased Fe 0 content enhanced the hydrogen adsorption capacity and stability because the Fe–H interaction is stronger than the Ni–H interaction. 60…”

Section: Resultsmentioning

confidence: 99%

“…After hydrogen is adsorbed and activated on Ni 0 , the increased Fe 0 content enhanced the hydrogen adsorption capacity and stability because the Fe-H interaction is stronger than the Ni-H interaction. 60 To acquire the surface topography of 2NaNi, 2NaFe, 0NaNiFe and 2NaNiFe, SEM analysis was performed and the results are shown in Fig. 3.…”

Section: Characterization Of the Catalystsmentioning

confidence: 99%

Facile synthesis of a high-efficiency NiFe bimetallic catalyst without pre-reduction for the selective hydrogenation reaction of furfural

Liu

Zhu

Zhao

et al. 2023

Catal. Sci. Technol.

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“…The geometry optimization were done with a convergence tolerance of 10 –5 eV for the total energy and all the atoms were allowed to relax till the force were less than 0.02 eV/Å. A grid-based Bader charge analysis calculated the electron charge transfer. − …”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Inspection of M₁/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)

Talib

et al. 2021

ACS Catal.

152

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Developing a cost-effective and highly efficient electrocatalyst with superior catalytic activity is crucial for clean and green water splitting, including the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), and the oxygen reduction reaction (ORR). The single-atom catalyst (SAC) is a breakthrough in industrial catalysis because of the advantages of maximum metal atom utilization, single active sites, strong metal−support interactions, and great potential to accomplish high catalytic performance and selectivity. Herein, we investigate the electrocatalytic performance of a series of SACs supported on a phosphomolybdic acid (PMA) cluster for the HER, OER, and ORR by using first-principles-based calculations. It has been found that the most plausible binding site for the single-metal adatoms is the 4-fold hollow (4H) site over the PMA cluster. Due to the higher stability and catalytic activity of single-metal adatoms, fast electron transfer kinetics is permissible through catalysis. Mainly, Pt 1 /PMA, Ru 1 /PMA, V 1 /PMA, and Ti 1 /PMA realized decent catalytic performance toward the HER due to nearly ideal (ΔG H* = 0) ΔG H* values via the Volmer−Heyrovsky pathway. The Co 1 /PMA (0.45 V) and Pt 1 /PMA (0.49 V) can be active and selective catalysts for the OER with their overpotentials comparable those of to MoC 2 , IrO 2 , and RuO 2 . Among the considered candidates, a non-noble metal Fe 1 /PMA SAC is a promising electrocatalyst for the ORR with an overpotential of 0.42 V, which is lower than that for the most favorable Pt (0.45 V) catalyst. Furthermore, Pt 1 /PMA is an auspicious multifunctional electrocatalyst for overall water splitting (−0.02 V for the HER and 0.49 V for the OER) and a metal-air battery (0.79 V for the ORR) catalyst. The current study is further extended to calculate the kinetic potential energy barrier for the excellent catalytic performance of Co 1 for the OER and Fe 1 for the ORR. The results suggest that the kinetic activation barrier values in all proton-coupled electron transfer steps are in good agreement with the thermodynamic results. It was revealed that the PMA cluster is a promising single-atom support for the HER, OER, and ORR and provides low-cost and highly efficient electrocatalytic activity under normal reaction conditions.

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Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron–nickel cell

Cited by 8 publications

References 24 publications

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Facile synthesis of a high-efficiency NiFe bimetallic catalyst without pre-reduction for the selective hydrogenation reaction of furfural

Theoretical Inspection of M₁/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)

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Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron–nickel cell

Cited by 8 publications

References 24 publications

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Facile synthesis of a high-efficiency NiFe bimetallic catalyst without pre-reduction for the selective hydrogenation reaction of furfural

Theoretical Inspection of M1/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)

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Product

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Theoretical Inspection of M₁/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)