Work

A thermodynamic assessment of the decomposition and rehydrogenation of o1-Ba(BH 4 ) 2 based on DFT calculations and correlation functions

Year: 2025

Type: article

Abstract: An estimate for the enthalpy of formation based on correlations as well as an absolute entropy value derived from DFT calculations at 298.15 K for the room temperature phase of barium boranate is provided.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp00744e

Authors: Konrad Burkmann, Markus Mehlhorn, Angus Demmer, Jakob Kraus, Franziska Habermann, Jürgen Seidel, Klaus Bohmhammel, Jens Kortus, Florian Mertens

Institution: TU Bergakademie Freiberg

Language: English

Topic: Hydrogen Storage and Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Funder: Deutsche Forschungsgemeinschaft

Award: Erkundung und Untersuchung von Metallhydridsystemen mit hohem Adsorptions/Desorptionsdruck

OpenAlex ID: W4412591838

FWCI: 0.636

Cites: 58

Cited by: 3

Related to: 10