Scholarlink

<p>Mostly the geopolymers have been synthesized by using NaOH/Na<sub>2</sub>SiO<sub>3</sub> or KOH/K<sub>2</sub>SiO<sub>3</sub> as activators, which, respectively, provides sodium and potassium counter-cations to the geopolymeric framework. A few experimental studies comparatively accounted better compressive strength of K-geopolymer against Na-geopolymer. However, the detailed comparative account of the fundamental chemical species (silicates, aluminates and aluminosilicates) and their initial key reactions (deprotonation and dimerization) with both of the experimentally relevant counter-cations, i.e., sodium and potassium, is lacking in the literature. Therefore, in this computational research work, we have obtained and compared the DFT optimized geometries of silicate, aluminate monomers and their dimers possessing both the experimentally relevant counter-cations (Na<sup>+</sup> and K<sup>+</sup>). The initial reactions of the geopolymerization process, i.e., deprotonation and dimerization, with both the counter-cations at experimentally relevant pH 11 have also been compared. </p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Computational insights for K+- versus Na+-containing aluminosilicate species and their initial key reactions at experimentally relevant pH

  • 期刊论文

  • 发表日期：

    2025年5月6日

查看全文
  • Rajesh Patidar,
  • Hariom Gupta,
  • Saloni Verma,
  • Sanyukta Rewal

摘要

Mostly the geopolymers have been synthesized by using NaOH/Na2SiO3 or KOH/K2SiO3 as activators, which, respectively, provides sodium and potassium counter-cations to the geopolymeric framework. A few experimental studies comparatively accounted better compressive strength of K-geopolymer against Na-geopolymer. However, the detailed comparative account of the fundamental chemical species (silicates, aluminates and aluminosilicates) and their initial key reactions (deprotonation and dimerization) with both of the experimentally relevant counter-cations, i.e., sodium and potassium, is lacking in the literature. Therefore, in this computational research work, we have obtained and compared the DFT optimized geometries of silicate, aluminate monomers and their dimers possessing both the experimentally relevant counter-cations (Na+ and K+). The initial reactions of the geopolymerization process, i.e., deprotonation and dimerization, with both the counter-cations at experimentally relevant pH 11 have also been compared.