Synergistic effect of diatomic materials on efficient formaldehyde sensing and degradation

文献信息

发布日期 2023-11-20
DOI 10.1039/D3TA06132A
影响因子 12.732
作者

Renkun Zhang, Liyong Gan


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摘要

A high-sensitivity sensor for formaldehyde (HCHO) is crucial in environmental detection and human health studies. However, the development of sensing materials with remarkable adsorption capacity remains a challenge. In this study, we employed density functional theory to screen twenty-seven transition metals as potential single atom (SA) and diatomic (DA) adsorption materials for detecting HCHO. Among them, Hf2-C2N exhibited excellent HCHO adsorption capability among fifty-four candidate materials due to its more negative adsorption energy (−7.32 eV). Through extensive electronic structure and orbital analyses, we elucidated that the enhanced activity of Hf DAs, acting as the active site for HCHO adsorption, was attributed to the introduction of an additional Hf atom in Hf2-C2N. Furthermore, we discussed in detail the degradation process of HCHO on Hf2-C2N using transition state analysis which revealed a low potential barrier (2.1 eV), indicating its potential as a high-performance catalyst. This work not only screens a bifunctional catalyst for efficient adsorption and degradation of HCHO but also provides valuable insights for further experimental exploration.

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来源期刊

Journal of Materials Chemistry A

Journal of Materials Chemistry A
CiteScore: 19.5
自引率: 4.7%
年发文量: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

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