@article{DeSousa2023,

title = {Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation},

author = {J M De Sousa and L D Machado and C F Woellner and Matheus Medina and Pedro A. S. Autreto and D S Galvão},

doi = {10.1088/1361-648x/acd50b},

issn = {1361-648X},

year  = {2023},

date = {2023-08-23},

urldate = {2023-08-23},

journal = {J. Phys.: Condens. Matter},

volume = {35},

number = {33},

publisher = {IOP Publishing},

abstract = {<jats:title>Abstract</jats:title>

               <jats:p>Boron nitride nanotube peapods (BNNT-peapod) are composed of linear chains of C<jats:sub>60</jats:sub> molecules encapsulated inside BNNTs, they were first synthesized in 2003. In this work, we investigated the mechanical response and fracture dynamics of BNNT-peapods under ultrasonic velocity impacts (from 1 km s<jats:sup>−1</jats:sup> up to 6 km s<jats:sup>−1</jats:sup>) against a solid target. We carried out fully atomistic reactive molecular dynamics simulations using a reactive force field. We have considered the case of horizontal and vertical shootings. Depending on the velocity values, we observed tube bending, tube fracture, and C<jats:sub>60</jats:sub> ejection. Furthermore, the nanotube unzips for horizontal impacts at certain speeds, forming bi-layer nanoribbons ‘incrusted’ with C<jats:sub>60</jats:sub> molecules. The methodology used here is applicable to other nanostructures. We hope it motivates other theoretical investigations on the behavior of nanostructures at ultrasonic velocity impacts and aid in interpreting future experimental results. It should be stressed that similar experiments and simulations were carried out on carbon nanotubes trying to obtain nanodiamonds. The present study expands these investigations to include BNNT.</jats:p>},

keywords = {Condensed Matter Physics, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2023,

title = {Optimized 2D nanostructures for catalysis of hydrogen evolution reactions},

author = {Caique Campos de Oliveira and Pedro A. S. Autreto},

url = {https://link.springer.com/article/10.1557/s43580-023-00549-7},

doi = {10.1557/s43580-023-00549-7},

issn = {2059-8521},

year  = {2023},

date = {2023-03-27},

urldate = {2023-06-00},

journal = {MRS Advances},

volume = {8},

number = {6},

pages = {307--310},

publisher = {Springer Science and Business Media LLC},

abstract = {Electrochemical water splitting can produce hydrogen without harmful emissions. However, the need for more cheap and efficient catalysts presents a significant bottleneck for this technology. With a diverse chemical composition and electronic properties, transition metal dichalcogenides have been extensively investigated for catalysing hydrogen evolution reactions. Major approaches to enhance these materials’ activity are based on increasing active site counting and enhancing their intrinsic activity, which can be achieved by doping. In this work, we performed ab initio calculations to investigate the catalytic activity of pristine and Pt-doped 1 T-TiSe2. Our results show that basal plane transition metal sites are meta-stable for adsorption, while chalcogen sites are most favourable. Furthermore, catalytic activity was enhanced after the Pt introduction, as indicated by the change in the ∆G towards zero. Nonetheless, Pt sites exhibited the best activity among the investigated sites. },

keywords = {Condensed Matter Physics, General Materials Science, Mechanical Engineering, Mechanics of Materials},

pubstate = {published},

tppubtype = {article}

}