scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

scholarly journals A Small Organic molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Catalytic Mechanism ◽  
H2 Evolution ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Catalytic Intermediates ◽  
Theoretical Results

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) is assessed for electrocatalytic hydrogen, showing a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. The key catalytic intermediates of reduced species BTDN−• and protonated intermediates are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations. With the experimental and theoretical results, a catalytic mechanism of BTDN for electrocatalytic H2 evolution is proposed.

scholarly journals Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies

Data in Brief ◽  
2019 ◽  
Vol 27 ◽  
pp. 104673 ◽  
Author(s):  
Uwaisulqarni M. Osman ◽  
Azieda Syafika N. Farizal ◽  
Maisara Abdul Kadir ◽  
Mohd Hasmizam Razali ◽  
Mohd Zul Helmi Rozaini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Correlation Data
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