Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

2012 ◽  
Vol 116 (2) ◽  
pp. 1873-1886 ◽  
Author(s):  
M. Salciccioli ◽  
S. M. Edie ◽  
D. G. Vlachos
Keyword(s):  
Functional Groups ◽  
Acid Ester ◽  
Group Additivity ◽  
Thermochemical Properties ◽  
Fast Prediction

Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

2014 ◽  
Vol 53 (30) ◽  
pp. 11929-11938 ◽  
Author(s):  
Vassili Vorotnikov ◽  
Shengguang Wang ◽  
Dionisios G. Vlachos
Keyword(s):  
Group Additivity ◽  
Thermochemical Properties ◽  
Furanic Compounds

FTIR Analysis of Extractable Fractions from FourIndonesian Natural Asphalts

2011 ◽  
Vol 236-238 ◽  
pp. 571-577 ◽  
Author(s):  
Ting Yao ◽  
Zhi Min Zong ◽  
Yu Gao Wang ◽  
Zhe Wen ◽  
Robert Mukasa ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Benzene Ring ◽  
Functional Groups ◽  
Acid Ester ◽  
Structural Changes ◽  
Carboxyl Groups ◽  
Ftir Analysis ◽  
Ftir Spectrometry ◽  
More Care ◽  
Transmission And Reflection

Four natural asphalts (NAs) from Buton Rock, Indonesia, which were abbreviated as BRA-A, BRA-B, BRA-C and BAR-D, were continuously extracted by solvents, subdivided into four fractions and analyzed with Fourier transform infrared (FTIR) spectrometry. The transmission and reflection FTIR techniques were used to distinguish among different samples and fractions and to examine information concerning their structure, composition and structural changes upon fractional extract. Upon FTIR analysis, the methyl, methylene, oxhydryl and carboxyl groups are the major composition of these NAs. Some strong bonds at the zones of 2922-2856 cm-1, 1707-1606 cm-1 , 1453-1373 cm-1 , 1030 cm-1 and 872-748 cm-1 are assigned to >CH2 & -CH3 & –OH in carboxlic acid, ester & benzene ring, >C=O & -C-CH3, –CH2OH, -(CH2)n- & substituted benzene, etc. Much more care should be taken to investigate both N-containing functional groups and mineral multiphase compositions probably present in BRA-B, C and D.

scholarly journals Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

2017 ◽  
Vol 121 (39) ◽  
pp. 21510-21519 ◽  
Author(s):  
Geun Ho Gu ◽  
Benjamin Schweitzer ◽  
Carine Michel ◽  
Stephan N. Steinmann ◽  
Philippe Sautet ◽  
...  
Keyword(s):  
Aqueous Phase ◽  
Group Additivity ◽  
Thermochemical Properties
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