Open AccessBenchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions
Author(s) -
Naveen Kosar,
Khurshid Ayub,
Mazhar Amjad Gilani,
Shabbir Muhammad,
Tariq Mahmood
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c01331
Subject(s) - bond dissociation energy , dissociation (chemistry) , density functional theory , bond , benchmark (surveying) , computational chemistry , chemistry , bond energy , key (lock) , molecule , computer science , economics , organic chemistry , geology , computer security , finance , geodesy