Title : Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO2 Activation.

Pub. Date : 2021 Oct 19

PMID : 34693146






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1 Theoretical Insights into Synergistic Effects at Cu/TiC Interfaces for Promoting CO2 Activation. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
2 The adsorption behaviors of CO2 at the Cu n /TiC(001) interfaces (n = 1-8) have been investigated using the density functional theory method. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
3 Our results reveal that the introduction of copper clusters on a TiC surface can significantly improve the thermodynamic stability of CO2 chemisorption. Copper pleckstrin and Sec7 domain containing 4 Homo sapiens
4 Our results reveal that the introduction of copper clusters on a TiC surface can significantly improve the thermodynamic stability of CO2 chemisorption. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
5 The interfacial configuration is the most stable structure for copper clusters with small (n <= 2) and large (n >= 8) sizes, in which both Cu particles and TiC support are involved in CO2 activation. Copper pleckstrin and Sec7 domain containing 4 Homo sapiens
6 The interfacial configuration is the most stable structure for copper clusters with small (n <= 2) and large (n >= 8) sizes, in which both Cu particles and TiC support are involved in CO2 activation. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
7 Since the most obvious deformation of CO2 is observed for the TiC(001)-surface-supported Cu4 and Cu7 particles, copper clusters with specific sizes of n = 4 and 7 exhibit the best ability for CO2 activation. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
8 Since the most obvious deformation of CO2 is observed for the TiC(001)-surface-supported Cu4 and Cu7 particles, copper clusters with specific sizes of n = 4 and 7 exhibit the best ability for CO2 activation. Copper pleckstrin and Sec7 domain containing 4 Homo sapiens
9 Since the most obvious deformation of CO2 is observed for the TiC(001)-surface-supported Cu4 and Cu7 particles, copper clusters with specific sizes of n = 4 and 7 exhibit the best ability for CO2 activation. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
10 Furthermore, the kinetic barriers for CO2 dissociation on Cu4- and Cu7-supported TiC surfaces are determined. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
11 The findings obtained in this work provide useful insights into optimizing the Cu/TiC interface with high catalytic activation of CO2 by precisely controlling the size and dispersion of copper particles. Carbon Dioxide pleckstrin and Sec7 domain containing 4 Homo sapiens
12 The findings obtained in this work provide useful insights into optimizing the Cu/TiC interface with high catalytic activation of CO2 by precisely controlling the size and dispersion of copper particles. Copper pleckstrin and Sec7 domain containing 4 Homo sapiens