Programme

P.47 -- Posters, VCTP-50

Date: Tuesday, 5 August 2025

Time: 08:30 - 10:00

Elucidating H₂S adsorption on activated carbon by van der Waals corrected density functional theory calculations

Nguyen Le Bao Tran (1), Thanh Ngoc Pham (2), Nguyen Thi Xuan Huynh (1)

(1) Quy Nhon University, 170 An Duong Vuong, Quy Nhon 55000, Vietnam (2) An Giang University, 18 Ung Van Kiem, Long Xuyen, An Giang, 880000, Vietnam

Effective removal of hydrogen sulfide (H₂S) from biogas is essential not only for environmental protection and human health but also for enabling the safe utilization of biogas, for example in domestic cooking. This is particularly important in the context of Vietnamese agriculture, where biogas is widely used as a renewable energy source in rural areas. Among various removal techniques, H2S capture from biogas via the adsorption process using activated carbon (AC) adsorbent is particularly attractive due to its high efficiency, low energy consumption, and operational simplicity. A fundamental understanding of the H2S adsorption mechanism at the atomic level is critical for optimizing AC adsorbent. In this work, we investigate the adsorption behavior of H₂S on AC using van der Waals (vdW) Density Functional Theory (DFT) calculations. AC was modeled by coronene and graphene structures and all possible H₂S adsorption sites on both coronene and graphene were explored. The results indicate that van der Waals interactions dominate the adsorption of H₂S on both coronene and graphene surfaces. Further electronic structure analysis including the projected density of states (PDOS), and Löwdin population reveals the interaction mechanisms between H₂S and AC surfaces. The results provide insights for designing efficient materials for gas purification and environmental applications. The details of our work will be presented at the conference.

Presenter: Nguyen Le Bao Tran