Density Functional Theory Studies of the Methanol Decomposition Reaction on Graphene-Supported Pt13 Nanoclusters

2016 ◽  
Vol 120 (31) ◽  
pp. 17408-17417 ◽  
Author(s):  
Raymond J. Gasper ◽  
Ashwin Ramasubramaniam
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Functional Theory

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15127-15136 ◽  
Author(s):  
Yong-Chao Zhang ◽  
Rui-Peng Ren ◽  
Shi-Zhong Liu ◽  
Zhi-Jun Zuo ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Slab Model ◽  
Continuum Solvation ◽  
Functional Theory ◽  
The Continuum

Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition.

scholarly journals Methane Dissociation Over the Rh-Decorated Ni(100) Surface: A Density Functional Theory Investigation

2021 ◽  
Vol 4 (2) ◽  
pp. 38-43
Author(s):  
Ibrahim Suleiman
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Energy Surface ◽  
Decomposition Reaction ◽  
Dissociation Process ◽  
Functional Theory ◽  
Methane Dissociation

The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for 𝐶𝐻4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of 𝐶𝐻 decomposition reaction by 48.5%, leading to a higher conversion of 𝐶𝐻4 to carbon and hydrogen

DENSITY FUNCTIONAL THEORY STUDY ON THE DECOMPOSITION MECHANISMS OF POLYNITROTRIPRISMANES: C6H6-n (NO2)n (n = 2, 4, 6)

2010 ◽  
Vol 09 (03) ◽  
pp. 561-571
Author(s):  
YONGZHONG OUYANG ◽  
ZHONGHAI TANG ◽  
YIZENG LIANG
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Pathway ◽  
Decomposition Reaction ◽  
High Energy ◽  
High Energy Density ◽  
Similar Reaction ◽  
Functional Theory ◽  
Initial Rupture

Density functional theory (DFT) has been carried out to predict some possible decomposition pathways of polynitrotriprismanes C 6 H 6-n ( NO 2)n (n = 2, 4, 6) at B3LYP/6-31 + G (d, p) level. The calculated results (BDE298) suggest that the most preferred dissociation reaction for these compounds involves an initial rupture of C–C bond in the triprismane cage skeleton, followed by an opening of the second C–C bond of the intermediate to form nitro Dewar benzene, which has a similar reaction pathway as that of octanitrocubane. In addition, the predicted reaction energy shows that the whole decomposition reaction is exothermic, and the rupture of the second C–C bond is mainly the energy origin of these compounds. The predicted dissociation route for three selected PNNPs will be very helpful not only for synthesis of PNNPs, but also for characterization of other nitro-substituted high energy density materials (HEDMs).

Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109124-109131
Author(s):  
Yong-Chao Zhang ◽  
Zhi-Jun Zuo ◽  
Rui-Peng Ren ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Decomposition Mechanism ◽  
Slab Model ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory calculations with the periodic slab model were performed to investigate the methanol decomposition mechanism with different ratios of Pt doped into Cu(110)/H2O surfaces.

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