STACKING-ENGINEERED HYDROGEN-SUBSTITUTED GRAPHDIYNE AS A HIGH-CAPACITY ADSORBENT AND SENSOR FOR PERSISTENT PFAS AND TOXIC GASES

Guilherme da Silva Lopes Fabris; Raphael Benjamim de Oliveira; D. S. Galvao (Or); UNICAMP

Título do Trabalho

Autores

Guilherme da Silva Lopes Fabris
Raphael Benjamim de Oliveira
D. S. Galvao (Or); UNICAMP

Modalidade

Pôster - resumo

Área temática

Sensores e biossensores

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1462435-stacking-engineered-hydrogen-substituted-graphdiyne-as-a-high-capacity-adsorbent-and-sensor-for-persistent-pfas-

ISBN

978-65-272-2467-9

Palavras-Chave

Graphdiyne, PFAS, adsorption, DFTB, environmental sensors

Resumo

Abstract The discovery of graphene revolutionized nanoscience due to its exceptional mechanical strength, thermal conductivity, and unique electronic properties.[1] This breakthrough spurred investigation into other two-dimensional materials, such as graphdiynes,[2] featuring acetylenic linkages that enhance electronic and mechanical performance. Graphdiyne, composed of sp- and sp²-hybridized carbon atoms, creates larger pores facilitating molecular diffusion, advantageous for catalysis, energy storage, and environmental sensing. Recently, hydrogen-substituted graphdiyne (HsGDY) was experimentally synthesized by Zhang et al. via alcohol-thermal method, exhibiting AA-stacked configuration with ordered porous channels.[3] Fabris et al. studied its structural, electronic, and dynamical stability properties across stacking conformations (AA, AB, ABC), confirming AA as the most stable with moderate bandgap (~0.89 eV).[4] To explore HsGDY's potential as sensor and adsorbent for toxic contaminants, we performed Density Functional Tight-Binding (DFTB+) simulations focusing on adsorption of persistent PFAS (PFOA, PFNA) and toxic gases (NO2, SO2, H2S, HCN, CO). Calculations reveal moderate-to-strong adsorption energies and significant work function shifts (?WF), alongside DOS modifications near the Fermi level—ideal for resistive or capacitive detection. Retention capacity is evidenced by surface saturation: in a (2×2) supercell, high PFAS loadings achieve densities ~1.38 molecules/nm² for PFOA, for example, comparable to other 2D/3D carbon materials like functionalized graphene (~0.5-1.5 molecules/nm²) and GO (~3070 mg/g), and superior to porous carbons (~100-900 mg/g). Saturated gas coverages highlight NO2/SO2 selectivity with viable recovery at elevated temperatures. HsGDY's ordered porosity enables rapid diffusion, while hydrogenation opens bandgap (~1-2 eV), enhancing response. These findings position AA-stacked HsGDY—thermodynamically stable (AA > ABC > AB)—as promising for PFAS/toxic gas monitoring and remediation, aligning scalable synthesis with computational predictions. Acknowledgements G. S. L. Fabris acknowledges the São Paulo Research Foundation (FAPESP) fellowship (grant #2024/03413-9). R. B. de Oliveira thanks the National Council for Scientific and Technological Development (CNPq) (grants #151043/2024-8 and #200257/2025-0). D. S. Galvão acknowledges the Center for Computing in Engineering and Sciences at Unicamp (FAPESP-CEPID grant #2013/08293-7). The authors also acknowledge INEO (FAPESP grant #2025/27044-5 and CNPq grant #408449/2024-1) and the Coaraci Supercomputer Center for computational resources (process #2019/17874-0). References [1] GEIM, Andre K.; NOVOSELOV, Konstantin S. The rise of graphene. Nature materials, v. 6, n. 3, p. 183-191, 2007. [2] HUANG, C. et al. Progress in research into 2D graphdiyne-based materials. Chemical Reviews, v. 118, n. 16, p. 7744-7803, 2018. [3] LIU, Yuanyuan, et al. "AA-Stacked Hydrogen-Substituted Graphdiyne for Enhanced Lithium Storage." Angewandte Chemie, e202422089, 2025. [4] FABRIS, Guilherme S. L. et al. Stacking-Tunable Electronic Properties in Recently Synthesized Hydrogen-Substituted Graphdiyne. arXiv preprint arXiv:2602.14168, 2026.

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

FABRIS, Guilherme da Silva Lopes; OLIVEIRA, Raphael Benjamim de; UNICAMP, D. S. Galvao (Or);. STACKING-ENGINEERED HYDROGEN-SUBSTITUTED GRAPHDIYNE AS A HIGH-CAPACITY ADSORBENT AND SENSOR FOR PERSISTENT PFAS AND TOXIC GASES.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1462435-STACKING-ENGINEERED-HYDROGEN-SUBSTITUTED-GRAPHDIYNE-AS-A-HIGH-CAPACITY-ADSORBENT-AND-SENSOR-FOR-PERSISTENT-PFAS-. Acesso em: 10/08/2026