Professor Marcos Goncalves de Menezes

@article{ULLAH2024118618,

title = {Theoretical characterization of tolanene: A new 2D sp-sp2 hybridized carbon allotrope},

author = {Saif Ullah and Marcos G. Menezes and Alexander M. Silva},

url = {https://www.sciencedirect.com/science/article/pii/S0008622323008631},

doi = {https://doi.org/10.1016/j.carbon.2023.118618},

issn = {0008-6223},

year  = {2024},

date = {2024-01-25},

urldate = {2023-11-21},

journal = {Carbon},

volume = {217},

pages = {118618},

abstract = {The search for new carbon allotrope forms has been the focus of much experimental and theoretical research. Some nonbenzenoid sp2-hybridized carbon allotropes have been proposed and synthesized, revealing properties unlike those observed for graphene. In the present work, first-principles calculations were performed to investigate a new two-dimensional (2D) carbon sheet — named tolanene — which may hypothetically be obtained from diphenylacetylene molecules as building blocks. The nonbenzenoid tolanene sheet has a periodic arrangement of four-, six-, eight-, and twelve-membered rings of sp and sp2 hybridized carbon atoms. Our calculations reveal that tolanene is mechanically and dynamically stable, and can potentially withstand a temperature as high as 1500 K quite easily. The structure presents a strong anisotropy in its mechanical properties, in a similar fashion to biphenylene. Additionally, we verify that the structure presents a metallic behavior, and its low-energy electronic structure is fully determined by pz orbitals, as in most carbon-based 2D materials. The application of tolanene as a potential anode material in Li-ion batteries is also explored. We find that it offers a competitive Li storage capacity and fast Li mobility along with other interesting electronic properties.},

keywords = {Allotrope, Carbon, Diphenylacetylene, Nonbenzenoid, Tolanene},

pubstate = {published},

tppubtype = {article}

}

@article{SILVEIRA2024111998,

title = {Franckeite-derived van der Waals heterostructure with Highly Efficient Photocatalytic NOx Abatement: Theoretical Insights and Experimental Evidences},

author = {Jefferson E. Silveira and Guilherme J. Inacio and Nathanael N. Batista and Wallace P. Morais and Marcos G. Menezes and Juan A. Zazo and Jose A. Casas and Wendel S. Paz},

url = {https://www.sciencedirect.com/science/article/pii/S2213343724001283},

doi = {https://doi.org/10.1016/j.jece.2024.111998},

issn = {2213-3437},

year  = {2024},

date = {2024-01-20},

urldate = {2024-01-01},

journal = {Journal of Environmental Chemical Engineering},

pages = {111998},

abstract = {Addressing the pressing issue of nitrogen oxides (NOx) pollution requires the identification and optimization of efficient materials for NOx removal. This study rigorously explores franckeite, a naturally occurring van-der-Waals heterostructure, for its photocatalytic potential in NOx elimination. Employing ab-initio calculations underpinned by density functional theory (DFT) and the many-body BerkeleyGW (GW) plus Bethe-Salpeter (GW-BSE) approach, we analyze franckeite’s structural, electronic, and optical characteristics, including its absorption spectra. Our experimental data indicate a substantial improvement in NO removal efficiency, ranging from 30% to a remarkable 100% under specific conditions. We find a direct correlation between removal efficiency and gas flow rate; higher rates reduce catalyst-NO interaction time. Additionally, we identify radical species responsible for oxidizing NO to nitrates/nitrites. Franckeite demonstrated both stability and reusability, achieving an average efficiency of 95% during three continuous hours of testing. These findings open new avenues for scaling up the use of Franckeite in environmental applications.},

keywords = {DFT calculations, Franckeite, NO removal, Photocatalysis},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsami.3c10868,

title = {Unlocking the Potential of Nanoribbon-Based Sb2S3/Sb2Se3 van-der-Waals Heterostructure for Solar-Energy-Conversion and Optoelectronics Applications},

author = {Vinícius G. Garcia and Nathanael N. Batista and Diego A. Aldave and Rodrigo B. Capaz and Juan José Palacios and Marcos G. Menezes and Wendel S. Paz},

url = {https://doi.org/10.1021/acsami.3c10868},

doi = {10.1021/acsami.3c10868},

year  = {2023},

date = {2023-11-15},

journal = {ACS Applied Materials & Interfaces},

volume = {0},

number = {0},

pages = {null},

abstract = {High-performance nanosized optoelectronic devices based on van der Waals (vdW) heterostructures have significant potential for use in a variety of applications. However, the investigation of nanoribbon-based vdW heterostructures are still mostly unexplored. In this study, based on first-principles calculations, we demonstrate that a Sb2S3/Sb2Se3 vdW heterostructure, which is formed by isostructural nanoribbons of stibnite (Sb2S3) and antimonselite (Sb2Se3), possesses a direct band gap with a typical type-II band alignment, which is suitable for optoelectronics and solar energy conversion. Optical absorption spectra show broad profiles in the visible and UV ranges for all of the studied configurations, indicating their suitability for photodevices. Additionally, in 1D nanoribbons, we see sharp peaks corresponding to strongly bound excitons in a fashion similar to that of other quasi-1D systems. The Sb2S3/Sb2Se3 heterostructure is predicted to exhibit a remarkable power conversion efficiency (PCE) of 28.2%, positioning it competitively alongside other extensively studied two-dimensional (2D) heterostructures.},

note = {PMID: 37967344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}