Phenyl-Modified Carbon Nitride Quantum Nanoflakes for Ultra-Highly Selective Sensing of Formic Acid: A Combined Experimental by QCM and Density Functional Theory Study

2021 ◽  
Author(s):  
Nagy L. Torad ◽  
Hamza El-Hosainy ◽  
Mohamed Esmat ◽  
Khaled E. El-Kelany ◽  
Rafat Tahawy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Study ◽  
Functional Theory

Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study

2014 ◽  
Vol 246 ◽  
pp. 548-555 ◽  
Author(s):  
Qiquan Luo ◽  
Tao Wang ◽  
Guido Walther ◽  
Matthias Beller ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Formic Acid ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Density Functional Theory Study ◽  
Functional Theory

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study

ACS Catalysis ◽  
2014 ◽  
Vol 4 (12) ◽  
pp. 4434-4445 ◽  
Author(s):  
Jeffrey A. Herron ◽  
Jessica Scaranto ◽  
Peter Ferrin ◽  
Sha Li ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Formic Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition ◽  
Transition Metal Surfaces ◽  
Model Transition

Double π- and σ-hydrogen bonding in formic acid complexes with pyrrole and imidazole: an ab initio and density functional theory study

2003 ◽  
Vol 13 (5) ◽  
pp. 207-209
Author(s):  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin ◽  
Tatyana N. Gribanova ◽  
Andrey G. Starikov
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Formic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A dispersion-corrected density functional theory study of hexamers of formic acid

2013 ◽  
Vol 91 (7) ◽  
pp. 527-528 ◽  
Author(s):  
Shane P. McCarthy ◽  
Amlan K. Roy ◽  
Sergey Kazachenko ◽  
Ajit J. Thakkar
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Energy Structure ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Effective Potentials

Density functional theory with dispersion-correcting effective potentials is used to examine the low-lying isomers of the formic acid hexamer. The lowest-energy structure is a chairlike ring of six Z monomers. π-Stacked structures consisting of a dimer and tetramer lie higher in energy.

Density Functional Theory Study of Single-Atom V, Nb, and Ta Catalysts on Graphene and Carbon Nitride for Selective Nitrogen Reduction

2020 ◽  
Vol 3 (6) ◽  
pp. 5149-5159 ◽  
Author(s):  
Chunjin Ren ◽  
Qianyu Jiang ◽  
Wei Lin ◽  
Yongfan Zhang ◽  
Shuping Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Nitride ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Reduction
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