Computational Chemistry Derivation of Cr, Mn, and La Hydroxide and Oxyhydroxide Thermodynamics

Autor:	Charles W. Bauschlicher, Nathan S. Jacobson, Dwight L. Myers, Elizabeth J. Opila
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 126:1551-1561
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.2c00764
Popis:	Thermodynamic quantities are calculated for gaseous hydroxides and oxyhydroxides of Cr, Mn, and La. These would form due to water-vapor-containing environments reacting with Cr-forming alloys or oxide components of potential fuel cell interconnects or anode materials. Structures and vibrational modes for the expected hydroxides and oxyhydroxides are calculated with the B3LYP hybrid functional. Enthalpies of formation from selected reactions for each species are calculated using the CCSD(T)/CBS approach. Results show good agreement with literature estimates, measurements, and calculations. The resultant data is reported as Δ
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27e297e5518e4d756df8da66fff8c5c7 https://doi.org/10.1021/acs.jpca.2c00764 Zobrazit plný text záznamu