Banca de QUALIFICAÇÃO: JUAN RAFAEL GOMEZ QUISPE
Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.STUDENT : JUAN RAFAEL GOMEZ QUISPE
Date: 19/10/2026
TIME: 09:00
LOCAL: Auditório da pós-graduação Bloco B
TITLE:
First-Principles Engineering of Advanced Materials for Energy and Sensing
PAGES: 100
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUBÁREA: Física da Matéria Condensada
SPECIALTY: Estruturas Eletrônicas e Propriedades Elétricas de Superfícies; Interf. e Partículas
SUMMARY:
The development of advanced materials for energy conversion, energy storage, and chemical sensing requires a detailed understanding of how atomic structure, electronic properties, and surface interactions determine macroscopic functionality. This thesis employs first-principles calculations and atomistic simulations to investigate and engineer low-dimensional and nanostructured materials for these applications. Density functional theory (DFT), complemented by molecular dynamics simulations and application-specific descriptors, is used to establish relationships between structural modifications, electronic structure, adsorption, transport, mechanical response, and finite-temperature stability.
For energy storage, carbon-based materials and metal-oxide/graphene composites are investigated as electrode candidates, with emphasis on alkali-ion adsorption, storage capacity, electronic response, and ion diffusion. For hydrogen evolution, several strategies for controlling hydrogen adsorption are explored, including strain and curvature engineering, heteroatom doping, transition-metal functionalization, and chirality control. These studies demonstrate that catalytic behavior can be strongly modified through local coordination, charge redistribution, orbital hybridization, mechanical deformation, and curvature-induced electronic reconstruction.
The thesis further examines thermoelectric energy conversion in Sn-doped Cu2Te, where first-principles calculations complement experimental observations of enhanced thermoelectric performance. Chemical sensing is addressed through nanostructured hetero-interfaces, including quasicrystal-modulated carbon nanotubes for hydrogen detection and rGO@Ti3C2Tx MXene-based systems for ammonia sensing, connecting adsorption and charge transfer with experimentally relevant sensing mechanisms.
Overall, this thesis demonstrates how first-principles and atomistic modeling can identify microscopic structure–property relationships across apparently distinct energy and sensing technologies. The results highlight electronic-structure engineering, chemical functionalization, strain, curvature, and dimensionality as complementary design variables for tailoring material functionality, providing atomistic guidelines for the development of advanced materials for energy and sensing applications
COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 1760410 - JEVERSON TEODORO ARANTES JUNIOR
Membro Titular - Examinador(a) Interno ao Programa - 1282172 - ROBERTO GOMES DE AGUIAR VEIGA
Membro Titular - Examinador(a) Interno ao Programa - 3420345 - CARLOS AUGUSTO MERA ACOSTA
Membro Titular - Examinador(a) Externo à Instituição - CAETANO RODRIGUES MIRANDA - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1544341 - WENDEL ANDRADE ALVES
Membro Suplente - Examinador(a) Interno ao Programa - ***.566.960-** - JAMES MORAES DE ALMEIDA - UFABC
Membro Suplente - Examinador(a) Externo ao Programa - 3501735 - VITOR HUGO PASCHOAL
Membro Suplente - Examinador(a) Externo ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO