Hydrogen adsorption trends on two metal-doped Ni<sub>2</sub>P surfaces for optimal catalyst design

Partanen, Lauri; Alberti, Simon A. N.; Laasonen, Kari

doi:10.1039/d1cp00684c

Cited by 3 publications

(4 citation statements)

References 77 publications

(108 reference statements)

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“…Since HER involves hydrogen adsorption on the catalyst site, the Δ G H binding interaction is regarded as the most important descriptor for intrinsic HER activity . The ideal catalyst can be probed with a Δ G H value near 0 eV, in line with the Sabatier principle that the hydrogen should neither bind too weakly nor too strongly to the surface. , Because of the influence of Δ G H ≈ 0 from the computational level, − |Δ G H | < 0.1 eV was chosen as an optimal criterion to probe the highest active metal-doped Ni 5 P 4 NCs. The Perdew–Burke–Ernzerhof (PBE) functional was used to obtain structures, and PBE with the Grimme D3(BJ) dispersion correction , was used to calculate Δ E .…”

Section: Methodsmentioning

confidence: 99%

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

et al. 2023

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Electrocatalytic water splitting presents an exciting opportunity to produce environmentally benign hydrogen fuel to power human activities. Earth-abundant Ni 5 P 4 has emerged as an efficient catalyst for the hydrogen evolution reaction (HER), and its activity can be enhanced by admixing synergistic metals to modify the surface affinity and consequently the kinetics of HER. Computational studies suggest that the HER activity of Ni 5 P 4 can be improved by Zn doping, causing a chemical pressure-like effect on Ni 3 hollow sites. Herein, we report a facile colloidal route to produce Ni 5−x Zn x P 4 nanocrystals (NCs) with control over structure, morphology, and composition and investigate their composition-dependent HER activity in alkaline solutions. Ni 5−x Zn x P 4 NCs retain the hexagonal structure and solid spherical morphology of binary Ni 5 P 4 NCs, with a notable size increase from 9.2−28.5 nm for x = 0.00−1.27 compositions. Elemental maps affirm the homogeneous ternary alloy formation with no evidence of Zn segregation. Surface analysis of Ni 5−x Zn x P 4 NCs indicates significant modulation of the surface polarization upon Zn incorporation, resulting in a decrease in Ni δ+ and an increase in P δ− charges. Although all compositions followed a Volmer−Heyrovsky HER mechanism, the modulated surface polarization enhances the reaction kinetics, producing lower Tafel slopes for Ni 5−x Zn x P 4 NCs (82.5−101.9 mV/dec for x = 0.10−0.84) compared to binary Ni 5 P 4 NCs (109.9 mV/dec). Ni 5−x Zn x P 4 NCs showed higher HER activity with overpotentials of 131.6−193.8 mV for x = 0.02− 0.84 in comparison to Ni 5 P 4 NCs (218.1 mV) at a current density of −10 mA/cm 2 . Alloying with Zn increases the material's stability with only a ∼10% increase in overpotential for Ni 4.49 Zn 0.51 P 4 NCs at −50 mA/cm 2 , whereas a ∼33% increase was observed for Ni 5 P 4 NCs. At current densities above −40 mA/cm 2 , bimetallic NCs with x = 0.10, 0.29, and 0.51 compositions outperformed the benchmark Pt/C catalyst, suggesting that hexagonal alloyed Ni 5−x Zn x P 4 NCs are excellent candidates for practical applications that necessitate lower HER overpotentials at higher current densities.

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Section: Methodsmentioning

confidence: 99%

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

et al. 2023

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“…where E TM@CdSþH represents the energy of with H* adsorbed hydrogen atoms, the E H2 is the energy of H 2 in the gas phase. The BEP relation 59,60 and the Sabatier principle 61 has been extensively applied in the literature [62][63][64][65][66][67] for metal doping systems. Based on the BEP relation, the Sabatier principle states that the active site with a ΔG H closest to zero (lower ΔG H j j) demonstrates the best H 2 evolution performance in electrocatalysis applications.…”

Section: Energy Calculationsmentioning

confidence: 99%

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Bahamón²,

Vega³

2022

npj Comput Mater

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A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented, focusing on their stability and catalytic activity, searching for efficient photocatalysts for hydrogen production. Criteria based on key performance descriptors allowed to fine-tune the selection. Results indicate that TM dopants can reduce the energy band gap and enhance impurity d-states. Pt, Rh, and Pd were found to be the best dopants in TM-doped CdS, since their $$\left| {\Delta G_H} \right|$$ Δ G H is 80% smaller compared to the pristine CdS surface. Moreover, TM1-TM2-co-doped CdS catalysts show better performance for the hydrogen evolution reaction (HER) due to synergistic effects of the two TMs, where Co-Pt, Pd-Pt and Co-Rh co-doping CdS significantly reduced $$\left| {\Delta G_H} \right|$$ Δ G H to less than 0.1 eV. Results point out four promising novel co-catalysts (i.e., Co, Co-Pt, Co-Rh, Rh-Ag) with very good performance in HER, to be further explored in experimental studies.

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“…There have been several attempts to examine general adsorption trends and/or catalytic behavior across metal phosphide surfaces using DFT. 24–28 One common approach is to screen across metal phosphides of different stoichiometry and to select low energy or common facets. 24,25 The Bravais–Friedel–Donnay–Harker (BFDH) algorithm, which is based on morphology of crystal structures, is useful for identifying low energy surface facets.…”

Section: Introductionmentioning

confidence: 99%

“…Another approach is to dope the screening element of interest into a fixed phosphide structure and observe the effect on adsorption energy. 25–28 As a representative case, Partanen et al 27,28 modeled Mg-, Mo-, Fe-, Co-, V- and Cu-doped Ni 3 P 2 -terminated Ni 2 P(001) to look at variations in Δ G H with different dopants for HER. They predicted that thermodynamic stability and Δ G H vary substantially with the number and identity of dopants.…”

Section: Introductionmentioning

confidence: 99%

Computational screen of M₂P metal phosphides for catalytic ethane dehydrogenation

Schneider

2022

Catal. Sci. Technol.

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Hydrogen adsorption trends on two metal-doped Ni₂P surfaces for optimal catalyst design

Abstract: In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface...

Cited by 3 publications

References 77 publications

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Computational screen of M₂P metal phosphides for catalytic ethane dehydrogenation

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Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design

Abstract: In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface...

Cited by 3 publications

References 77 publications

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4 Nanocrystals for the Hydrogen Evolution Reaction

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4 Nanocrystals for the Hydrogen Evolution Reaction

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Computational screen of M2P metal phosphides for catalytic ethane dehydrogenation

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Product

Resources

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Hydrogen adsorption trends on two metal-doped Ni₂P surfaces for optimal catalyst design

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni₅P₄ Nanocrystals for the Hydrogen Evolution Reaction

Computational screen of M₂P metal phosphides for catalytic ethane dehydrogenation