A5000627838- Advanced Battery Materials and Technologies
- Advancements in Battery Materials
- Advanced Battery Technologies Research
- Ion-surface interactions and analysis
- Conducting polymers and applications
- Enzyme Structure and Function
- Photochemistry and Electron Transfer Studies
- Force Microscopy Techniques and Applications
- Electron and X-Ray Spectroscopy Techniques
- Protein Structure and Dynamics
- Migration, Aging, and Tourism Studies
- Solid-state spectroscopy and crystallography
- Electrochemical Analysis and Applications
- MXene and MAX Phase Materials
- Systemic Lupus Erythematosus Research
- Analytical chemistry methods development
- Extraction and Separation Processes
- Electrocatalysts for Energy Conversion
- Catalysis and Hydrodesulfurization Studies
- Lipoproteins and Cardiovascular Health
- Mass Spectrometry Techniques and Applications
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Diamond and Carbon-based Materials Research
- Hemoglobin structure and function
Universidade Federal Fluminense
2023-2025
UCLouvain
2023-2025
Universität Ulm
2021-2022
Texas A&M University
2015-2018
Texas College
2017
University of Genoa
2014
Due to their high energy density and reduced cost, lithium–sulfur batteries are promising alternatives for applications such as electrical vehicles. However, a number of technical challenges need be overcome in order make them feasible commercial uses. These arise from the battery highly interconnected chemistry, which besides electrochemical reactions includes side at both electrodes migration soluble polysulfide (PS) species produced cathode anode side. The presence PS alters already...
The precipitation of lithium sulfide (Li2S) on the Li metal anode surface adversely impacts performance lithium-sulfur (Li-S) batteries. In this study, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate Li2S/Li interactions nucleation growth Li2S film due long-chain polysulfide decomposition during battery operation. DFT analyses energetic properties electronic structures demonstrate...
Using reactive molecular dynamics simulations, we evaluate atomistic-level interactions leading to the formation of surface films on a Li-metal (100) in contact with an electrolyte solution. We observe evolution interfacial region and well-defined regions varying density oxidation state Li; penetration molecules some cases their electron transfer-driven decomposition initial solid interphase products. The simulations are done absence bias potential using various compositions including highly...
Cyclized polyacrylonitrile, which can be obtained by vulcanization of polyacrylonitrile with sulfur, is an electron-conductive polymer that used as a host material in lithium–sulfur batteries. Using density functional theory, we investigated the interaction between surrounding electrolyte and polymeric sulfur–polyacrylonitrile (SPAN) electrode. In particular, focused on different configurations, where system contains 1,3-dioxane solvent have (i) polysulfide (PS) solvated electrolyte, (ii) PS...
Lithium–metal anodes, with their impressive high specific capacity of approximately 3860 mAh/g, emerge as a promising alternative to Li-ion anodes. However, when subjected higher recharge currents for accelerated battery charging, dendrites tend form on the Li-metal surface. These can puncture separator, leading short circuits upon contact positive electrode. Such in nonaqueous solvent trigger runaway reactions, which raises safety concerns. In an effort limit dendrite formation...
Reactive molecular dynamics (MD) simulations were conducted to investigate the soft and reactive landing of hyperthermal velocity proteins transferred a vacuum using large argon clusters. Experimentally, interaction cluster ion beams (Ar
Reactive force fields (ReaxFF) are a classical method to describe material properties based on bond-order formalism, that allows bond dissociation and consequently investigations of reactive systems. Semiclassical treatment electrons was introduced within ReaxFF simulations, better known as electron (eReaxFF), explicitly treat spherical Gaussian waves. In the original version eReaxFF, electron-holes can lead changes in both energy Coulomb system. present study, modified allow an modify...
The bombardment of a protein multilayer target by an energetic argon cluster ion beam enables transfer onto collector in the vacuum while preserving their bioactivity (iBEAM method). In parallel to this new soft-landing variant, gas phase is prerequisite for characterization mass spectrometry. successful bioactive lysozymes (14 kDa) cluster-induced soft landing and its mechanistic explanation molecular dynamics (MD) simulations have sparked important inquiry: Can heavier biomolecules be...
Abstract Cyclized‐polyacrylonitrile (cPAN) is a host material in lithium‐sulfur batteries (LiSBs) and, due to its chemisorption sulfur, it can reduce the polysulfides’ (PSs) shuttle. A hydrogen atom be removed from backbone during synthesis, allowing sulfur bind with carbon backbone. Thus, an undercoordinated (C uc ) considered formed synthesis of cPAN and over LiSB cycles. We performed first‐principles calculations evaluate role C , as well when occupied by one sulfur‐polyacrylonitrile,...
Abstract We investigated the decomposition mechanism of Mo 3 S 13 (chalcogenides) and 2 O x (x = 6,8) through Density Functional Theory, in particular . Oxythiomolybdates are more stable than chalcogenides, decompose cathodic reactions, while chalcogenides also anodic reactions. The solvent acts on polymerization 6 , blocking or reducing between clusters. electrons’ excess is responsible for catalyst and, induces absorption hydrogen terminal oxygen. Moreover, absorbs two hydrogens each...
Using large gas cluster ion beams (Ar1000-5000+), it is possible to desorb and transfer non-volatile active biomolecules (e.g. lysozymes, 14 kDa) for nanofabrication or mass spectrometry. Depending on the target characteristics, collision may induce fragmentation and/or denaturation of proteins. To clarify Ar cluster-induced desorption mechanisms proteins, molecular dynamics (MD) simulations were performed using reactive force fields (ReaxFF). First, lysozymes adsorbed relaxed a gold surface...