An ab-initio study of silicon adsorption on metallic surfaces (Au/Ag): Novel perspective to explore chemical bonding

Chakraborty, Sudip; Ghaisas, S. V.; Majumder, Chiranjib

doi:10.1140/epjb/e2012-20591-7

Cited by 2 publications

(1 citation statement)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Alkaline polymer electrolytes (APEs) are a key material for alkaline polymer electrolyte fuel cells (APEFCs) 1,2 , a new class of fuel-cell technology featuring the use of non-precious metal catalysts [3][4][5][6] . A variety of APEs have been reported in recent years, among them, the self-aggregated quaternary ammonium polysulfone (aQAPS) is rather promising, due to its superior OH − conductivity and high chemical/physical stability 4,[7][8][9] .…”

Section: Introductionmentioning

confidence: 99%

Atomistic Understanding of the Peculiar Dissolution Behavior of Alkaline Polymer Electrolytes in Alcohol/Water Mixed Solvents

Lyu¹,

武汉大学化学与分子科学学院²,

Peng³

et al. 2019

Acta Physico-Chimica Sinica

View full text Add to dashboard Cite

Self-aggregated quaternary ammonium polysulfone (aQAPS) is a highperformance alkaline polymer electrolyte that has been applied in alkaline polymer electrolyte fuel cells (APEFCs). For a long time, N,N-dimethyl formamide (DMF) has been considered the best solvent to dissolve aQAPS, but the high boiling point of DMF makes it hard to remove from the electrodes, which potentially poisons the electrocatalysts. Our recent experiments have shown that although aQAPS is unable to dissolve in ethanol, npropanol, or water, it can dissolve in the mixture of these alcohols and water. This peculiar dissolution behavior significantly facilitates the fabrication of the membrane electrode assembly (MEA) for APEFCs, even though it has not been understood. In this work, atomistic molecular dynamics (MD) simulations were employed to study the dissolution behavior of aQAPS in different solvents, including water, methanol, ethanol, n-propanol, DMF, and the mixture of these non-aqueous solvents and water. The conformation of the aQAPS chain in pure solvents agreed well with the dissolution behavior observed in the experiments, even though in the water-containing mixed solvents, the aQAPS chain tended to be in a more contracted state. The simulations further revealed that the water component in the mixed solvents played dual roles. On one hand, the hydrocarbon chain of aQAPS was compressed to a contracted state upon the addition of water, because of the hydrophobic effect. On the other hand, water can drive the dissociation of the counterion (Cl-), which led to an enhancement in the solute-solvent interaction energy and thus facilitated the dissolution of aQAPS. In most mixed solvents, the compensation of these two interactions resulted in a general increase in the total solute-solvent interaction energy; therefore, the addition of water was energetically favorable for the dissolution of aQAPS. This study not only furthers our fundamental understanding of the dissolution behavior of polyelectrolytes but also is technologically significant for the development of better APEFCs.

show abstract