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Highly Efficient and Selective Photocatalytic CO2 Reduction to CO in Water by a Cobalt Porphyrin Molecular Catalyst

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TLDR
The performance of a water-soluble cobalt porphyrin ([{meso-tetra(4-sulfonatophenyl)porphyrinato}cobalt(III)], CoTPPS] as a catalyst for the photoreduction of CO2 in fully aqueous media has been in this article.
Abstract
The performance of a water-soluble cobalt porphyrin ([{meso-tetra(4-sulfonatophenyl)porphyrinato}cobalt(III)], CoTPPS) as a catalyst for the photoreduction of CO2 in fully aqueous media has been in...

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Identification of Halogen-Associated Active Sites on Bismuth-Based Perovskite Quantum Dots for Efficient and Selective CO2-to-CO Photoreduction.

TL;DR: A mechanistic insight is presented into the halogen-involved catalytic reaction mechanism in solar fuel production by optimizing the coordination modes of surface-bound intermediate species and reducing the reaction energy of rate-limiting step of COOH- intermediate formation from CO2-.
Journal ArticleDOI

Dual-Single-Atom Tailoring with Bifunctional Integration for High-Performance CO2 Photoreduction

TL;DR: In this article, dual-single-atom catalysts supported on conjugated porous carbon nitride polymer are developed for effective photocatalytic CO2 reduction, featuring the function of cobalt (Co) and ruthenium (Ru).
Journal ArticleDOI

Covalent grafting of molecular photosensitizer and catalyst on MOF-808: Effect of pore confinement toward visible light-driven CO2 reduction in water

TL;DR: In this paper, a multistep synthesis of Zr-MBA-Ru/Re-MOF for photocatalytic CO2 reduction via post-synthetic linker exchange (PSE) followed by metalation on MOF-808 is presented.
Journal ArticleDOI

Water-Tolerant Lead Halide Perovskite Nanocrystals as Efficient Photocatalysts for Visible-Light-Driven CO2 Reduction in Pure Water

TL;DR: For the first time, water-tolerant cobalt doped CsPbBr3/Cs4Pb Br6 nanocrystals are successfully prepared with the protection of hexafluorobutyl methacrylate, which can be employed as efficient photocatalysts for visible-light-driven CO2 reduction in pure water.
References
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Quantum mechanical continuum solvation models.

TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

TL;DR: The polarizable continuum model (PCM) as discussed by the authors was used for the calculation of molecular energies, structures, and properties in liquid solution, in order to extend its range of applications and to improve its accuracy.
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Covalent organic frameworks comprising cobalt porphyrins for catalytic CO2 reduction in water

TL;DR: Modular optimization of covalent organic frameworks (COFs) is reported, in which the building units are cobalt porphyrin catalysts linked by organic struts through imine bonds, to prepare a catalytic material for aqueous electrochemical reduction of CO2 to CO.
Journal ArticleDOI

Geometry optimization of molecular structures in solution by the polarizable continuum model

TL;DR: In this paper, a new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients of closed and open shell systems.
Journal ArticleDOI

Powering the planet with solar fuel

TL;DR: With energy swiftly rising to the top of the world's agenda, Harry B. Gray at the California Institute of Technology looks at how chemistry can help to harness the power of the Sun to meet the world't energy needs.
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