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Using the WIEN2K code, the hydrogen storage capabilities of potassium-based KXH3 (X = Zn, Co) hydride perovskites are examined. To verify the stability of these hydrides, first-principle simulations are employed to examine their structural, electronic and hydrogen storage capabilities. These compositions’ structural investigation shows that the hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined several aspects of these composition’s features throughout, using the Perdew–Burke–Ernzerhof generalized gradient approximation. The study identifies stable phases and structural parameters of hydrides using B-E equations, assessing thermodynamic stability in terms of hydrogen storage capacities. The metallic nature of these hydrides is confirmed through band structure and density calculations using WIEN2K.

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Effects of Metals (X = Zn, Co) on Structure, Electronic Bands and Gravimetric Capacity of KXH3 Hydrides

  • 会议论文

  • 发表日期：

    2025年

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  • Anupam,
  • Shyam Lal Gupta,
  • Sumit Kumar,
  • Samjeet Singh Thakur,
  • Sanjay Panwar,
  • Diwaker

摘要

Using the WIEN2K code, the hydrogen storage capabilities of potassium-based KXH3 (X = Zn, Co) hydride perovskites are examined. To verify the stability of these hydrides, first-principle simulations are employed to examine their structural, electronic and hydrogen storage capabilities. These compositions’ structural investigation shows that the hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined several aspects of these composition’s features throughout, using the Perdew–Burke–Ernzerhof generalized gradient approximation. The study identifies stable phases and structural parameters of hydrides using B-E equations, assessing thermodynamic stability in terms of hydrogen storage capacities. The metallic nature of these hydrides is confirmed through band structure and density calculations using WIEN2K.