Electronic Chemical Potential in Chemisorption and Catalysis

1952 ◽  
Vol 74 (6) ◽  
pp. 1531-1535 ◽  
Author(s):  
M. Boudart
Keyword(s):  
Chemical Potential ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

Relationship between the electronic chemical potential and proton transfer barriers

1997 ◽  
Vol 269 (5-6) ◽  
pp. 419-427 ◽  
Author(s):  
Patricia Pérez ◽  
Renato Contreras ◽  
Alberto Vela ◽  
Orlando Tapia
Keyword(s):  
Proton Transfer ◽  
Chemical Potential ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

2017 ◽  
Vol 19 (18) ◽  
pp. 11588-11602 ◽  
Author(s):  
Marco Franco-Pérez ◽  
Farnaz Heidar-Zadeh ◽  
Paul W. Ayers ◽  
José L. Gázquez ◽  
Alberto Vela
Keyword(s):  
Excited States ◽  
Chemical Potential ◽  
Fukui Function ◽  
Ensemble Model ◽  
State Ensemble ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

The analytical working equations for the chemical potential and the Fukui function for the case of any number of ground and excited states is presented.

scholarly journals Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4221 ◽  
Author(s):  
Rimadani Pratiwi ◽  
Slamet Ibrahim ◽  
Daryono H. Tjahjono
Keyword(s):  
Lower Energy ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Binding Constants ◽  
Stable Complex ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and meso-tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)—with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ω). The results show that M-TDMPzP has higher chemical hardness and lower electrophilicity compared to M-TMPyP and M-TDMImP, indicating the reaction of TDMPzP with metals will form a more stable complex. Specifically, Cd-TDMPzP complexes can stabilize the system, with a lower energy and electronic chemical potential, higher chemical hardness, smaller electrophilicity, and higher binding constant value compared to Pb-TDMPzP and Hg-TDMPzP. This result suggests that the interaction of the Cd2+ ion with TDMPzP will produce a stable complex.

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