Computational Studies of Photocatalysis with Metal–Organic Frameworks

• Published in: Energy & environmental materials (Hoboken, N.J.) Vol. 2; no. 4; pp. 251 - 263
• Main Authors: Wu, Xin‐Ping, Choudhuri, Indrani, Truhlar, Donald G.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc 01.12.2019; Wiley Blackwell (John Wiley & Sons)
• Subjects: Catalysis; Catalysts; computation; Computer applications; Density functional theory; Electronic structure; metal doping; Metal-organic frameworks; metal–organic framework; Photocatalysis; Photocatalysts; Photoexcitation; Photoredox catalysis; QM/MM; Quantum mechanics
• ISSN: 2575-0356; 2575-0356
• DOI: 10.1002/eem2.12051

Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine several advantages of homogeneous and heterogeneous catalyses, including stability, post‐reaction separation, catalyst reusability, and tunability, and they have been intensively studied for photocatalytic applicati...