Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

Junwei Lucas Bao, Haoyu S. Yu, Kaining Duanmu, Maxim A. Makeev, Xuefei Xu, Donald G. Truhlar

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

1 results

Finished
Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.
U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/14 → 7/31/18
Project: Research project