A theoretical study on the surface and interfacial properties of Ni<sub>3</sub>P for the hydrogen evolution reaction

Hu, Jun; Zheng, Shunli; Zhao, Xin; Yao, Xin; Chen, Zhong

doi:10.1039/c8ta00437d

Cited by 52 publications

(28 citation statements)

References 46 publications

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“…Researchers have revealed that catalysts, even for the same crystal, with different facets may show very different HER properties . This facet‐dependent HER activity could be explored and understood by density functional theory (DFT) . For example, Feng et al .…”

Section: Introductionsupporting

confidence: 80%

“…In this paper, a star symbol (*) denotes as a free adsorption site on the surface, so the H* symbol means a hydrogen atom adsorbed on an adsorption site of the surface. Since the intermediate adsorbed H* is needed in both these two mechanisms, one can use the Gibbs free energy of H* adsorption (ΔG H* ) to describe the HER electrocatalytic activity, which was proposed by Nørskov and co‐workers and has been widely used in the theoretical research area of HER ,,,. The Gibbs free energy of absorbed H* (ΔG H* ) is calculated by Equation :

true Δ G_{H^{*}} = Δ E_{H^{*}} + Δ E_{Z P E} - T Δ S

…”

Section: Methodsmentioning

confidence: 99%

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DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

Liang

Zhong

et al. 2018

ChemElectroChem

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Co2P is one of the most promising non‐noble metal catalysts for hydrogen evolution reaction (HER) during water splitting, owing to its many advantages, such as earth‐abundance, high activity and good stability. The as‐synthesized Co2P is multi‐faceted while its facet‐dependent HER activity is still little known. To explore the facet‐dependent HER activity of Co2P, density functional theory (DFT) calculations are conducted for five different facets of Co2P: (001), (010), (101), (112) and (113) in this work. By comparing the surface energy and Gibbs free energy of H* (ΔGH*) of these five facets, Co2P (113) is found to possess both good surface stability and high HER activity, which could be the guidance for catalyst design and synthesis. Multiple linear regression has been adopted to quantitatively scrutinize the relationship between H−Co bond length distribution and ΔGH*, and the mean absolute error of the multiple linear regression is as small as 0.0756 eV. This analysis shows that statistical methods are effective to explore the effect of structure on the HER activity, which could be helpful in understanding the underlying HER mechanism.

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Section: Introductionsupporting

confidence: 80%

true Δ G_{H^{*}} = Δ E_{H^{*}} + Δ E_{Z P E} - T Δ S

…”

Section: Methodsmentioning

confidence: 99%

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

Liang

Zhong

et al. 2018

ChemElectroChem

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“…Among the different surface terminations, that is, P‐rich, stoichiometric, and Ni‐rich, all the stable surface energies have a negative slope (Figure b). This means that the P‐rich surfaces with different terminations are stable, which is in agreement with previous results . The surface energies follow the order of (110)C < (001)A < (101)C < (100)A < (111)C. The surface energy of (110)C, as the most stable surface of Ni 12 P 5 , is ≈1.24 J m −2 when Δ μ p = −0.48 eV.…”

Section: Resultssupporting

confidence: 91%

“…This means that the P-rich surfaces with different terminations are stable, which is in agreement with previous results. [21] The surface energies follow the order of (110)C < (001)A < (101)C < (100)A < (111)C. The surface energy of (110)C, as the most stable surface of Ni 12 P 5 , is %1.24 J m À2 when Δμ p ¼ À0.48 eV. Furthermore, the surface energies are affected by the coordination number of surface Ni atom, as shown in Figure 2a.…”

Section: Stability Of Ni 12 Pmentioning

confidence: 99%

Stable Active Sites on Ni₁₂P₅ Surfaces for the Hydrogen Evolution Reaction

Chen

Zhao

et al. 2019

Energy Tech

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Knowledge of the active sites and stability of the materials is imperative for improving the properties of electrocatalysts for water splitting. The aim of the current work is to understand the active sites and stability of Ni12P5 for hydrogen evolution reaction (HER). Activity and stability of the reaction sites on different low‐index surfaces of Ni12P5, namely (001), (100), (110), (101), and (111) planes with different terminations, are studied using density functional theory calculations. The results show that the top P sites with a coordination number of 5 or 7 and some coplanar‐bridged NiNi sites are favorable for HER, whereas hollow NiNiNi sites are not suitable. Among these active sites, the active Ni sites with higher coordination number are stable, whereas the active Ni atom with lower coordination number is unstable. This study supports the idea that catalytically active and chemically stable sites are not mutually exclusive. This finding has broadened the understanding of the root causes of electrocatalytic activity and stability of phosphides. Ideally, the (101) surface of Ni12P5 with P‐rich termination should be prepared in the experiment for stable and active HERs.

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“…Among this, the coordination of (100) and (001) facets are more stable and surface energy nearly 0.1 eV/Å 2 , while (010) facets was found to be least in stability under vacuum condition. Thus, the phosphides with the rich transition metals or rich phosphorous percentage trigger the intrinsic activity of OER and HER in water electrolysis [78] . In addition, the concept of surface oxide/hydroxide layers formed during OER over the metal phosphides as shell/cores types with phosphides, borides and nitrides behave was studied as superior catalytic system in water electrolysis [89] .…”

Section: Mechanical Aspects Of Metal Phosphides In Terms Of Activity and Stabilitymentioning

confidence: 99%

Recent Progresses in Engineering of Ni and Co based Phosphides for Effective Electrocatalytic Water Splitting

et al. 2021

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Producing pure hydrogen (H2) is presumably an alternative way for replacing the fossil fuels. Since the last few decades finding alternatives for state‐of‐the‐art catalysts such as IrO2 and RuO2 for oxygen evolution reaction (OER) and platinum for hydrogen evolution reaction (HER) has been a major challenge in the field of water electrolysis. To replace such precious metals, many efforts have been made to develop transition metal based bifunctional catalyst for alkaline water electrolysis. Among them, transition metal phosphides (TMPs) show superior activity in both OER and HER with varying pH conditions. Moreover, the different phases of phosphides, P‐rich or P deficient metal composites (Ni/Co−P) offer a great opportunity in total water splitting (TWS) applications. There is no detailed review in the literature outlining the possible combinations, synthesis methods and morphologies of Ni and Co based phosphides. Based on the above shortage about TMPs as a bi‐functional catalyst for water electrolysis, this review summarizes the activity and stability Ni and Co phosphides. Furthermore, the review highlights monometallic phosphides such as NiP and CoP, bi‐metallic phosphides such as NiCoP, and the synergistic effect of doping Fe into NiP/CoP or Fe ‐NiCoP systems while detailing their preparation methods. Overall, this review extends the role of designing Ni and Co phosphides for efficient large scale electrocatalysis of hydrogen production.

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A theoretical study on the surface and interfacial properties of Ni₃P for the hydrogen evolution reaction

Abstract: DFT study on the catalytic activity for HER on low-index Ni3P crystal surfaces.

Cited by 52 publications

References 46 publications

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

Stable Active Sites on Ni₁₂P₅ Surfaces for the Hydrogen Evolution Reaction

Recent Progresses in Engineering of Ni and Co based Phosphides for Effective Electrocatalytic Water Splitting

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A theoretical study on the surface and interfacial properties of Ni3P for the hydrogen evolution reaction

Abstract: DFT study on the catalytic activity for HER on low-index Ni3P crystal surfaces.

Cited by 52 publications

References 46 publications

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co2P

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co2P

Stable Active Sites on Ni12P5 Surfaces for the Hydrogen Evolution Reaction

Recent Progresses in Engineering of Ni and Co based Phosphides for Effective Electrocatalytic Water Splitting

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Product

Resources

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A theoretical study on the surface and interfacial properties of Ni₃P for the hydrogen evolution reaction

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co₂P

Stable Active Sites on Ni₁₂P₅ Surfaces for the Hydrogen Evolution Reaction