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2 articles for “material studio (DFT)”
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Au@Sio2@PVP-DCMD Membranes: A Breakthrough in Heavy Metal Removal and Antibacterial Defense
Abstract: This study investigates the development and characterization of multifunctional gold-doped silica (Au@SiO₂) membranes for water distillation and antibacterial applications. The manufacturing process integrated gold nanoparticles into silica matrices using sol-gel techniques. Structural analysis was conducted using SEM (showing uniform pore distribution with an average pore size of 40-50 nm), FTIR (confirming Si-O-Si and Si-Au-Si bonding peaks at 525 cm⁻¹ and 1310 cm⁻¹ respectively), EDX (revealing gold nanoparticle content of 1.5 …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 13–27 Read article
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A Comparative Study on Formaldehyde Detection Capabilities in Pristine Graphene and Ag-doped Graphene Sheet
Abstract: The present work concerns a detailed investigation of the enhanced formaldehyde (also known as methanal) detection by decorating the pristine (or bare) graphene nanosheet with silver (Ag) nano-particle (or foreign Ag atom). The bare graphene sheet was exposed to the formaldehyde vapor forming the formaldehyde-adsorbed pristine graphene sheet (taken as Case-I), and whose results were studied and compared with the outcomes obtained from the formaldehyde-adsorbed Ag-decorated graphene sheet (taken as …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 801–809 Read article