Theoretical Efficiency Limits of Photoelectrochemical CO 2 Reduction: A Route‐Dependent Thermodynamic Analysis

Efficiency limits for photoelectrochemical water-splitting

Theoretical limiting efficiencies have a critical role in determining technological viability and expectations for device prototypes, as evidenced by the photovoltaics community's focus on detailed balance. However, due to their multicomponent nature, photoelectrochemical devices do not have an equivalent analogue to detailed balance, and reported theoretical efficiency limits vary depending on...

Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes

The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...

Plasmon-enhanced internal photoemission for photovoltaics: Theoretical efficiency limits

Photoelectrochemical Reduction of p-Halonitrobenzenes

A detailed and comparative mechanistic study of the photoelectrochemical dehalogenation of the four p-halonitrobenzenes, X-C,H,-NO, (X = F, CI, Br, or I) in acetonitrile solution is reported. In the case of p-iodonitrobenzene, iodide loss is accomplished by electrochemical reduction alone. The formation of Iis shown to take place via an ECE process with the ultimate generation of the radical an...