Unveiling the CO2 adsorption capabilities of biphenylene network monolayers through DFT calculations

KAL Lima, LAR Junior - Computational Materials Science, 2024 - Elsevier
Nanomaterial synthesis and characterization advancements have led to the discovery of
new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six …

Predicting Ψ-BN: Computational insights into its mechanical, electronic, and optical characteristics

FF Monteiro, KAL Lima, LAR Junior - Computational Condensed Matter, 2023 - Elsevier
Computational materials are pivotal in understanding various material classes and their
properties. They offer valuable insights for predicting novel structures and complementing …

First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity

K Lima, AVP Abreu, A Silva, LA Ribeiro Jr - ar**
more efficient green energy conversion and storage technologies. This study presents a new …

Structural, Electronic, and Li-ion Adsorption Properties of PolyPyGY Explored by First-Principles and Machine Learning Simulations: A New Multi-Ringed 2D Carbon …

KAL Lima, DA da Silva, GD Nze… - arxiv preprint arxiv …, 2024 - arxiv.org
Two-dimensional (2D) carbon materials have been intensively investigated because of their
distinctive structural framework and electronic behaviors as alternatives in energy …

TODD-Graphene: A Novel Porous 2D Carbon Allotrope for High-Performance Lithium-Ion Batteries

EJA Santos, KAL Lima, LA Junior - arxiv preprint arxiv:2311.10704, 2023 - arxiv.org
The class of 2D carbon allotropes has garnered significant attention due to its exceptional
optoelectronic and mechanical properties, crucial for diverse device applications, such as …