Single-Atom Electrocatalysts Anchored on Phosphoniobic Acid (M1/PNb12O40) Cluster for Water Splitting (HER/OER) and Metal-Air Batteries (ORR)

Sajjad Hussain; Shamraiz Hussain Talib; Babar Ali; Sharmarke Mohamed; Ahsanulhaq Qurashi; Jun Li; Zhansheng Lu

doi:10.1021/acsmaterialslett.4c00349

Single-Atom Electrocatalysts Anchored on Phosphoniobic Acid (M₁/PNb₁₂O₄₀) Cluster for Water Splitting (HER/OER) and Metal-Air Batteries (ORR)

Sajjad Hussain
, Shamraiz Hussain Talib^*
, Babar Ali
, Sharmarke Mohamed
, Ahsanulhaq Qurashi
, Jun Li^*
, Zhansheng Lu^*

^*Corresponding author for this work

Interdisciplinary Research Center for Refining and Advanced Chemicals

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Single-atom catalysts (SACs) have revolutionized industrial catalysis due to their single active site, efficient use of active atoms, superior catalytic efficiency, and selectivity. Using first-principles calculations, we investigate the electrocatalytic performance of transition metal (Sc-Au) SACs anchored on phosphoniobic acid (PNbA) for hydrogen-evolution reaction (HER), and oxygen evolution/reduction reaction (OER/ORR). The 4-fold hollow site of PNbA facilitates electron transfers during catalysis. Through the Heyrovsky pathway, the Ru₁/PNbA, Rh₁/PNbA, Ir₁/PNbA, and Pt₁/PNbA exhibited outstanding HER performance, and their ΔG_H* values are near the optimal (ΔG_H* → 0). The Co₁/PNbA and Pt₁/PNbA catalysts showed marvelous OER and ORR performance. Co₁/PNbA (0.50/0.35 V) and Pt₁/PNbA (0.50/0.39 V) have significantly lower overpotentials than previously reported OER/ORR catalysts. The Pt₁/PNbA is revealed as a most promising multipurpose electrocatalyst for metal-air batteries and water splitting. Also, the solvation effect demonstrated that Co₁/PNbA, Fe₁/PNbA, and Pt₁/PNbA had reduced overpotentials. Thus, PNbA cluster is suitable for developing highly efficient SACs for HER/ORR, and OER.

Original language	English
Pages (from-to)	2311-2319
Number of pages	9
Journal	ACS Materials Letters
Volume	6
Issue number	6
DOIs	https://doi.org/10.1021/acsmaterialslett.4c00349
State	Published - 3 Jun 2024

Bibliographical note

Publisher Copyright:
© 2024 American Chemical Society.

ASJC Scopus subject areas

General Chemical Engineering
Biomedical Engineering
General Materials Science

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Access to Document

10.1021/acsmaterialslett.4c00349

Cite this

@article{cc11b340001f418898dad8c63f089732,

title = "Single-Atom Electrocatalysts Anchored on Phosphoniobic Acid (M1/PNb12O40) Cluster for Water Splitting (HER/OER) and Metal-Air Batteries (ORR)",

abstract = "Single-atom catalysts (SACs) have revolutionized industrial catalysis due to their single active site, efficient use of active atoms, superior catalytic efficiency, and selectivity. Using first-principles calculations, we investigate the electrocatalytic performance of transition metal (Sc-Au) SACs anchored on phosphoniobic acid (PNbA) for hydrogen-evolution reaction (HER), and oxygen evolution/reduction reaction (OER/ORR). The 4-fold hollow site of PNbA facilitates electron transfers during catalysis. Through the Heyrovsky pathway, the Ru1/PNbA, Rh1/PNbA, Ir1/PNbA, and Pt1/PNbA exhibited outstanding HER performance, and their ΔGH* values are near the optimal (ΔGH* → 0). The Co1/PNbA and Pt1/PNbA catalysts showed marvelous OER and ORR performance. Co1/PNbA (0.50/0.35 V) and Pt1/PNbA (0.50/0.39 V) have significantly lower overpotentials than previously reported OER/ORR catalysts. The Pt1/PNbA is revealed as a most promising multipurpose electrocatalyst for metal-air batteries and water splitting. Also, the solvation effect demonstrated that Co1/PNbA, Fe1/PNbA, and Pt1/PNbA had reduced overpotentials. Thus, PNbA cluster is suitable for developing highly efficient SACs for HER/ORR, and OER.",

author = "Sajjad Hussain and Talib, \{Shamraiz Hussain\} and Babar Ali and Sharmarke Mohamed and Ahsanulhaq Qurashi and Jun Li and Zhansheng Lu",

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T1 - Single-Atom Electrocatalysts Anchored on Phosphoniobic Acid (M1/PNb12O40) Cluster for Water Splitting (HER/OER) and Metal-Air Batteries (ORR)

AU - Hussain, Sajjad

AU - Talib, Shamraiz Hussain

AU - Ali, Babar

AU - Mohamed, Sharmarke

AU - Qurashi, Ahsanulhaq

AU - Li, Jun

AU - Lu, Zhansheng

PY - 2024/6/3

Y1 - 2024/6/3

N2 - Single-atom catalysts (SACs) have revolutionized industrial catalysis due to their single active site, efficient use of active atoms, superior catalytic efficiency, and selectivity. Using first-principles calculations, we investigate the electrocatalytic performance of transition metal (Sc-Au) SACs anchored on phosphoniobic acid (PNbA) for hydrogen-evolution reaction (HER), and oxygen evolution/reduction reaction (OER/ORR). The 4-fold hollow site of PNbA facilitates electron transfers during catalysis. Through the Heyrovsky pathway, the Ru1/PNbA, Rh1/PNbA, Ir1/PNbA, and Pt1/PNbA exhibited outstanding HER performance, and their ΔGH* values are near the optimal (ΔGH* → 0). The Co1/PNbA and Pt1/PNbA catalysts showed marvelous OER and ORR performance. Co1/PNbA (0.50/0.35 V) and Pt1/PNbA (0.50/0.39 V) have significantly lower overpotentials than previously reported OER/ORR catalysts. The Pt1/PNbA is revealed as a most promising multipurpose electrocatalyst for metal-air batteries and water splitting. Also, the solvation effect demonstrated that Co1/PNbA, Fe1/PNbA, and Pt1/PNbA had reduced overpotentials. Thus, PNbA cluster is suitable for developing highly efficient SACs for HER/ORR, and OER.

AB - Single-atom catalysts (SACs) have revolutionized industrial catalysis due to their single active site, efficient use of active atoms, superior catalytic efficiency, and selectivity. Using first-principles calculations, we investigate the electrocatalytic performance of transition metal (Sc-Au) SACs anchored on phosphoniobic acid (PNbA) for hydrogen-evolution reaction (HER), and oxygen evolution/reduction reaction (OER/ORR). The 4-fold hollow site of PNbA facilitates electron transfers during catalysis. Through the Heyrovsky pathway, the Ru1/PNbA, Rh1/PNbA, Ir1/PNbA, and Pt1/PNbA exhibited outstanding HER performance, and their ΔGH* values are near the optimal (ΔGH* → 0). The Co1/PNbA and Pt1/PNbA catalysts showed marvelous OER and ORR performance. Co1/PNbA (0.50/0.35 V) and Pt1/PNbA (0.50/0.39 V) have significantly lower overpotentials than previously reported OER/ORR catalysts. The Pt1/PNbA is revealed as a most promising multipurpose electrocatalyst for metal-air batteries and water splitting. Also, the solvation effect demonstrated that Co1/PNbA, Fe1/PNbA, and Pt1/PNbA had reduced overpotentials. Thus, PNbA cluster is suitable for developing highly efficient SACs for HER/ORR, and OER.

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