Engineered nanographene-based networks for versatile single-atom catalysts: CO2 electrolysis and hydrogen evolution

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-07-03 DOI:10.1016/j.mseb.2025.118576

Hazem Abdelsalam , Zhilong Wang , Nahed H. Teleb , Mahmoud A.S. Sakr , Omar H. Abd-Elkader , Qinfang Zhang

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Abstract

This study explores the potential of single-atom catalysts (SACs) supported by nanographene networks for efficient CO₂ reduction and hydrogen evolution reactions (HER). We examine the stability, electronic, and catalytic properties of SACs using 4d/ 5d transition metals. DFT calculations reveal exceptional stability (formation energy ∼ −7.5 eV) and optimized electronic properties, with the band gap reducing from 1.63 eV (pristine) to 0.88 eV upon metal anchoring. Strategic metal placement enhances catalytic performance: Mo at pore sites achieves superior CO₂ reduction, while Tc/La exhibits near-ideal HER activity (ΔG ∼ 0.11 eV). Ru-, Rh-, Pd-, Ag-, and Pt-SACs selectively produce CO (Ru limiting potential: −0.23 V), with Mo/W emerging as cost-effective alternatives for CO/CH₃OH generation. These findings establish design frameworks for tunable SACs in sustainable energy applications.

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用于多用途单原子催化剂的工程纳米石墨烯网络：二氧化碳电解和析氢

本研究探讨了纳米石墨烯网络支持的单原子催化剂（SACs）在高效二氧化碳还原和析氢反应（HER）中的潜力。我们研究了使用4d/ 5d过渡金属的SACs的稳定性，电子和催化性能。DFT计算显示了优异的稳定性（地层能量~ - 7.5 eV）和优化的电子性能，金属锚定后带隙从1.63 eV（原始）减小到0.88 eV。战略性的金属放置增强了催化性能：在孔位上的Mo实现了卓越的CO2还原，而Tc/La表现出接近理想的HER活性（ΔG ~ 0.11 eV）。Ru-, Rh-, Pd-， Ag-和Pt-SACs选择性地产生CO (Ru极限电位：−0.23 V)， Mo/W成为CO/CH3OH生成的成本效益替代品。这些发现为可持续能源应用中的可调谐sac建立了设计框架。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.