Bimetallic conjugated metal-organic frameworks as bifunctional electrocatalysts for overall water splitting

被引：5

作者：

Wan, Tsz Lok ^{[1
]}

Liu, Junxian ^{[1
]}

Tan, Xin ^{[2
]}

Liu, Minghao ^{[1
]}

Smith, Sean ^{[3
]}

Kou, Liangzhi ^{[1
]}

机构：

[1] Queensland Univ Technol, Sch Mech Med & Proc Engn, Brisbane, Qld, Australia

[2] Wenzhou Univ, Coll Chem & Mat Engn, Inst Carbon Neutralizat, Wenzhou 325035, Zhejiang, Peoples R China

[3] Australian Natl Univ, Res Sch Phys, Dept Appl Math, Integrated Mat Design Lab, Canberra, ACT, Australia

来源：

NANOSCALE | 2023年 / 15卷 / 23期

基金：

澳大利亚研究理事会;

关键词：

OXYGEN EVOLUTION REACTION; TRANSITION-METAL; CATALYST; HYDROGEN; PERFORMANCE; REDUCTION; EFFICIENT; ENERGY; SITES; CHEMISTRY;

D O I：

10.1039/d3nr00938f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Stable, high-efficiency, and highly active electrocatalysts are critical for the conversion of renewable energy through overall water splitting. Our first-principles calculations identify two-dimensional conjugated metal-organic frameworks (2D c-MOFs) with dual metal sites as promising candidates for this process. Among them, PcCo-O-8-Rh stands out as the best catalyst, with Rh serving as the active site for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), resulting in a low eta(HER)/eta(OER) of -0.19/0.25 V. Our findings suggest that the HER/OER activity of PcTM-O-8-TM ' can be optimized through tensile strain, as it is related to the absorption strength of intermediates and the d-band center (epsilon(d)) of the TM atom. This study presents a new family of 2D c-MOFs as high-performance bifunctional electrocatalysts for overall water splitting, paving the way towards sustainable energy conversion.

引用

页码：10149 / 10158

页数：10

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