DataVXACS Materials LettersPaper
journal article·2024-06-03

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

ACS Materials Letters· Volume 6· Issue 6
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Source abstract

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 Ru 1 /PNbA, Rh 1 /PNbA, Ir 1 /PNbA, and Pt 1 /PNbA exhibited outstanding HER performance, and their Δ G H* values are near the optimal (Δ G H* → 0). The Co 1 /PNbA and Pt 1 /PNbA catalysts showed marvelous OER and ORR performance. Co 1 /PNbA (0.50/0.35 V) and Pt 1 /PNbA (0.50/0.39 V) have significantly lower overpotentials than previously reported OER/ORR catalysts. The Pt 1 /PNbA is revealed as a most promising multipurpose electrocatalyst for metal-air batteries and water splitting. Also, the solvation effect demonstrated that Co 1 /PNbA, Fe 1 /PNbA, and Pt 1 /PNbA had reduced overpotentials. Thus, PNbA cluster is suitable for developing highly efficient SACs for HER/ORR, and OER.
Source: openalex_inverted_index · Quality: baseline

Research context

Energy storageCatalysis & surfaces

OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced Photocatalysis Techniques · Ammonia Synthesis and Nitrogen Reduction

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

School of Physics, Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China

School of Chemistry, Faculty of Basic Sciences and Mathematics, Minhaj University, Lahore 54770, Pakistan

Center for Catalysis and Separations, Khalifa University of Science and Technology, Abu Dhabi, P.O. Box 127788, United Arab Emirates

Department of Chemistry, Khalifa University of Science and Technology, Abu Dhabi, P.O. Box 127788, United Arab Emirates

Interdisciplinary Research Center for Refining and Advanced Chemicals, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia

Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 100084, China

School of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China

Funding

National Natural Science Foundation of China · Fundamental Research for the University of Henan Province · Henan Center for Outstanding Overseas Scientists

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