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On-Surface Chemical Reactions
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On-Surface Chemical Reactions

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 4379

Special Issue Editor

Dr. Marco Di Giovannantonio

E-Mail Website
Guest Editor
Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Via Fosso del Cavaliere 100, 00133 Roma, Italy
Interests: surface science; on-surface chemical reactions; low-dimensional organic materials; graphene-like nanostructures; scanning probe techniques; photoelectron spectroscopies

Special Issue Information

Dear Colleagues,

Chemical reactions occurring on surfaces have attracted marked interest in the last decade in virtue of the enormous potential towards the achievement of low-dimensional nanostructures that cannot be obtained via traditional wet chemistry approaches. The study of intra- as well as intermolecular reactions on atomically flat surfaces allows synthesizing new carbon-based nanostructures and exploiting the whole characterization toolkit of the surface science, including scanning probe microscopies and photoelectron spectroscopies.

Highly controlled reaction environments, such as low temperature and ultrahigh vacuum conditions, permit the ultimate visualization and investigation of reaction intermediates and products down to the atomic scale, along with the study of reaction mechanisms. Atomistic simulations offer unique insights into the ongoing processes, and the investigation of reactions at solid–liquid or solid-air interfaces brings this research field closer to the real-life. All these features led to a blossom of 0D, 1D, and 2D nanoarchitectures with peculiar structural, chemical, and electronic properties, entailing great appeal for fundamental studies and promising application prospects in organic electronics, catalysis, molecular magnetism and nanomotors.

This Special Issue aims to collect original research articles and reviews on the most recent advancements in the field of on-surface chemical reactions and on-surface synthesis of novel nanomaterials, accompanied by the elucidation of principles that govern their formation and functionality.

Dr. Marco Di Giovannantonio
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • on-surface chemical reactions
  • on-surface synthesis
  • low-dimensional carbon-based nanomaterials
  • reaction mechanisms
  • STM/STS
  • nc-AFM
  • XPS
  • DFT

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Related Special Issue

Published Papers (2 papers)

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Research

10 pages, 1463 KiB  
Article
Applying a Deep-Learning-Based Keypoint Detection in Analyzing Surface Nanostructures
by Shaoxuan Yuan, Zhiwen Zhu, Jiayi Lu, Fengru Zheng, Hao Jiang and Qiang Sun
Molecules 2023, 28(14), 5387; https://doi.org/10.3390/molecules28145387 - 13 Jul 2023
Cited by 6 | Viewed by 2052
Abstract
Scanning tunneling microscopy (STM) imaging has been routinely applied in studying surface nanostructures owing to its capability of acquiring high-resolution molecule-level images of surface nanostructures. However, the image analysis still heavily relies on manual analysis, which is often laborious and lacks uniform criteria. [...] Read more.
Scanning tunneling microscopy (STM) imaging has been routinely applied in studying surface nanostructures owing to its capability of acquiring high-resolution molecule-level images of surface nanostructures. However, the image analysis still heavily relies on manual analysis, which is often laborious and lacks uniform criteria. Recently, machine learning has emerged as a powerful tool in material science research for the automatic analysis and processing of image data. In this paper, we propose a method for analyzing molecular STM images using computer vision techniques. We develop a lightweight deep learning framework based on the YOLO algorithm by labeling molecules with its keypoints. Our framework achieves high efficiency while maintaining accuracy, enabling the recognitions of molecules and further statistical analysis. In addition, the usefulness of this model is exemplified by exploring the length of polyphenylene chains fabricated from on-surface synthesis. We foresee that computer vision methods will be frequently used in analyzing image data in the field of surface chemistry. Full article
(This article belongs to the Special Issue On-Surface Chemical Reactions)
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12 pages, 4150 KiB  
Article
A Density Functional Theory and Microkinetic Study of Acetylene Partial Oxidation on the Perfect and Defective Cu2O (111) Surface Models
by Ling-Nan Wu, Zhen-Yu Tian and Wu Qin
Molecules 2022, 27(19), 6748; https://doi.org/10.3390/molecules27196748 - 10 Oct 2022
Cited by 3 | Viewed by 1655
Abstract
The catalytic removal of C2H2 by Cu2O was studied by investigating the adsorption and partial oxidation mechanism of C2H2 on both perfect (stoichiometric) and CuCUS-defective Cu2O (111) surface models using density [...] Read more.
The catalytic removal of C2H2 by Cu2O was studied by investigating the adsorption and partial oxidation mechanism of C2H2 on both perfect (stoichiometric) and CuCUS-defective Cu2O (111) surface models using density functional theory calculations. The chemisorption of C2H2 on perfect and defective surface models needs to overcome the energy barrier of 0.70 and 0.81 eV at 0 K. The direct decomposition of C2H2 on both surface models is energy demanding with the energy barrier of 1.92 and 1.62 eV for the perfect and defective surface models, respectively. The H-abstractions of the chemisorbed C2H2 by a series of radicals including H, OH, HO2, CH3, O, and O2 following the Langmuir–Hinshelwood mechanism have been compared. On the perfect Cu2O (111) surface model, the activity order of the adsorbed radicals toward H-abstraction of C2H2 is: OH > O2 > HO2 > O > CH3 > H, while on the defective Cu2O (111) surface model, the activity follows the sequence: O > OH > O2 > HO2 > H > CH3. The CuCUS defect could remarkably facilitate the H-abstraction of C2H2 by O2. The partial oxidation of C2H2 on the Cu2O (111) surface model tends to proceed with the chemisorption process and the following H-abstraction process rather than the direct decomposition process. The reaction of C2H2 H-abstraction by O2 dictates the C2H2 overall reaction rate on the perfect Cu2O (111) surface model and the chemisorption of C2H2 is the rate-determining step on the defective Cu2O (111) surface model. The results of this work could benefit the understanding of the C2H2 reaction on the Cu2O (111) surface and future heterogeneous modeling. Full article
(This article belongs to the Special Issue On-Surface Chemical Reactions)
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