Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O2 Bond: A Key Step in Water Splitting Reactions

被引:13
作者
Kosar, Naveen [4 ]
Ayub, Khurshid [1 ]
Gilani, Mazhar Amjad [2 ]
Muhammad, Shabbir [3 ]
Mahmood, Tariq [1 ]
机构
[1] COMSATS Univ Islamabad, Dept Chem, Abbottabad 22060, Pakistan
[2] COMSATS Univ Islamabad, Dept Chem, Lahore 54600, Pakistan
[3] King Khalid Univ, Coll Sci, Dept Chem, Abha 61413, Saudi Arabia
[4] Univ Management & Technol UMT, Dept Chem, Lahore 54770, Pakistan
来源
ACS OMEGA | 2022年 / 7卷 / 24期
关键词
DER-WAALS COMPLEXES; THERMOCHEMICAL KINETICS; DFT; REACTIVITY; OXIDATION; REDUCTION; CATALYSTS; HYDROGEN; PEROXIDE; O-2;
D O I
10.1021/acsomega.2c01331
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A very fascinating aspect in quantum chemical research is to determine the accurate and cost-effective methods for the calculation of electronic and structural properties through a benchmark study. The current study focuses on the performance evaluation of density functional theory methods for the accurate measurement of bond dissociation energies (BDEs) of chemically important M-O-2 bonds in water splitting reactions. The BDE measurement has got noteworthy attention due to its importance in all areas of chemistry. For BDE measurements of M-O-2 bonds in five metal complexes with oxygen molecules, 14 density functionals (DFs) are chosen from seven classes of DFs with two series of mixed basis sets. A combination of pseudopotential and Pople basis sets [LANL2DZ & 6-31G(d) and SDD & 6-311-G(d)] are used as a series of mixed basis sets. The B3LYP-GD3BJ functional with LANL2DZ & 6-31G(d) gives outstanding results due to low deviations, error, and the best Pearson's correlation (R) between the experimental and theoretical data. Our study suggested an efficient, low-cost, precise, and accurate B3LYP-GD3BJ/LANL2DZ & 6-31G(d) level of theory for BDE of the M-O-2 bond, which may be useful for chemists working in the field of energy generation and utilization.
引用
收藏
页码:20800 / 20808
页数:9
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