scholarly journals Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods

2021 ◽  
Vol 27 (10) ◽  
Author(s):  
Ni Wang ◽  
Kai Li ◽  
Ying Wang ◽  
Zhijian Wu
Keyword(s):  
Formic Acid ◽  
Density Functional ◽  
Functional Study ◽  
Acid Decomposition ◽  
Density Functional Study ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Formic Acid Decomposition

scholarly journals Density Functional Study on Formic Acid Decomposition On Pd(111) Surface: A Revisit and Comparison with Other Density Functional Methods

2021 ◽  
Author(s):  
Ni Wang ◽  
Kai Li ◽  
Ying Wang ◽  
Zhijian Wu
Keyword(s):  
Formic Acid ◽  
Computational Methods ◽  
Density Functional ◽  
Bond Cleavage ◽  
Great Influence ◽  
Functional Study ◽  
Acid Decomposition ◽  
Rate Determining Step ◽  
Functional Methods ◽  
Formic Acid Decomposition

Abstract The mechanism of formic acid decomposition on Pd(111) surface has been investigated by several theoretical methods in previous studies, including PBE and PW91. These results indicated that the mechanism is different from different methods, and even by using the same method (i.e., PBE), the mechanism is also different. In this study, we have revisited the formic acid decomposition on Pd(111) surface by using another density functional RPBE and by including van der Waals interaction which is neglected in the previous studies. Our results showed that the formic acid is decomposed via O-H bond cleavage to form bi-HCOO*, and the most favorable pathway is HCOOH* → bi-HCOO*+H* → CO2+2H*. The energy barrier is 0.55 eV at the rate-determining step. This conclusion is consistent with one of the PBE study. This demonstrated that computational methods have great influence on the reaction mechanism, and care should be taken in selecting the appropriate computational methods.

CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

2006 ◽  
Vol 05 (spec01) ◽  
pp. 515-522
Author(s):  
ZHAOYING CHEN ◽  
HONGJUN XIANG ◽  
ZHENYU LI ◽  
JINLONG YANG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Methods ◽  
Spin Ordering ◽  
Functional Methods ◽  
A Charge ◽  
Hybrid Density Functional

The electronic and magnetic properties of Na 0.5 CoO 2 are studied within the hybrid density functional methods. A charge-ordered antiferromagnetic insulating state is unambiguously identified as the ground state of Na 0.5 CoO 2. The electronic structures of the ground state are very similar to our previous GGA + U (U = 4 eV ) results, except for the large band gap discrepancy. Our results suggest that the hybrid density functional methods capture the main physics of the strong correlation in Na x CoO 2 system.

scholarly journals Theoretical study of the oxidation of formic acid on a PtPd(111) surface

2019 ◽  
Vol 44 (1) ◽  
pp. 67-73 ◽  
Author(s):  
Ying-Ying Wang
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Main Product ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Density Functional Theory Calculations ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition

By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the PtPd(111) surface owing to the high reaction barrier. Therefore, no poisoning of catalyst would occur on the PtPd(111) surface. Our results indicate that the significantly increased catalytic activity of bimetallic PtPd catalyst towards HCOOH oxidation should be attributed to the reduction in poisoning by CO.

Density functional study of metal–phosphorene interfaces

2017 ◽  
Vol 31 (11) ◽  
pp. 1750077 ◽  
Author(s):  
Ajanta Maity ◽  
Prasenjit Sen
Keyword(s):  
Density Functional ◽  
Field Effect Transistor ◽  
Experimental Studies ◽  
Metal Electrode ◽  
Functional Study ◽  
Barrier Heights ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Structural And Electronic Properties ◽  
Effect Transistor

Properties of interfaces of a phosphorene monolayer with six different low-index metal surfaces are calculated using density functional methods. Pd(111), Pd(110), Pd(100), Ti(0001), Au(110) and Ni(110) surfaces have been considered as these metals have been used as electrodes in experimental studies of phosphorene-based field effect transistor (FET) devices. In order to understand the chemistry of metal–phosphorene bonding, adsorption of individual atoms of these four metals on a phosphorene monolayer has also been studied. In addition to structural and electronic properties, barriers for charge injection at these metal–phosphorene interfaces have been studied by calculating the Schottky and tunneling barrier heights. Ti appears to be the best choice for metal electrode in phosphorene devices.

Density functional study of the nitrosamine–formic acid and nitrosamine–formamide interactions

2010 ◽  
Vol 960 (1-3) ◽  
pp. 15-21 ◽  
Author(s):  
Sadeghali Bavafa ◽  
Reza Behjatmanesh-Ardakani ◽  
Farzane F. Mashhadi
Keyword(s):  
Formic Acid ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Van der Waals density functional study of formic acid adsorption and decomposition on Cu(111)

2019 ◽  
Vol 150 (15) ◽  
pp. 154707 ◽  
Author(s):  
Septia Eka Marsha Putra ◽  
Fahdzi Muttaqien ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Ikutaro Hamada ◽  
...  
Keyword(s):  
Formic Acid ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Density Functional Study
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