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Updated: Jun 24, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
10:57

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

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从概念DFT的角度理解非金属异质原子与CO2的合

Maxime Ferrer1,2, José Elguero1, Ibon Alkorta3

  • 1Instituto de Química Médica, CSIC, Juan de La Cierva,3, 28006, Madrid, Spain.

Journal of molecular modeling
|June 9, 2024
PubMed
概括

这项研究分析了氨基,醇和硫醇等简单分子如何与二氧化碳反应. 使用计算化学,它揭示了原子转移 (HAT) 助手显著降低反应能量障碍,有利于稳定的六个成员过渡状态.

关键词:
酒精-二氧化碳合器的合氨基-CO2 合器密度函数理论 (DFT) 是一种密度函数理论.现在的情况是: REG REG REG REG.硫醇-CO2合器的合方式

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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