scholarly journals Polyhedral Effects on the Mass Activity of Platinum Nanoclusters

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 1010
Author(s):  
Forrest H. Kaatz ◽  
Adhemar Bultheel
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Reduction Reaction ◽  
Lognormal Distributions ◽  
Langmuir Hinshelwood Mechanism ◽  
Mass Activity ◽  
Kinetics Of ◽  
Platinum Nanoclusters

We use a coordination-based kinetics model to look at the kinetics of the turnover frequency (TOF) for the oxygen reduction reaction (ORR) for platinum nanoclusters. Clusters of octahedral, cuboctahedral, cubic, and icosahedral shape and size demonstrate the validity of the coordination-based approach. The Gibbs adsorption energy is computed using an empirical energy model based on density functional theory (DFT), statistical mechanics, and thermodynamics. We calculate the coordination and size dependence of the Gibbs adsorption energy and apply it to the analysis of the TOF. The platinum ORR follows a Langmuir–Hinshelwood mechanism, and we model the kinetics using a thermodynamic approach. Our modeling indicates that the coordination, shape, and the Gibbs energy of adsorption all are important factors in replicating an experimental TOF. We investigate the effects of size and shape of some platinum polyhedra on the oxygen reduction reaction (ORR) and the effect on the mass activity. The data are modeled quantitatively using lognormal distributions. We provide guidance on how to account for the effects of different distributions due to shape when determining the TOF.

scholarly journals Oxygen Reduction Reaction Catalyzed by Pt3M (M = 3d Transition Metals) Supported on O-doped Graphene

Catalysts ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 156
Author(s):  
Chaonan Cui ◽  
Mengnan Sun ◽  
Xinli Zhu ◽  
Jinyu Han ◽  
Hua Wang ◽  
...  
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Energy Difference ◽  
Oxygen Adsorption ◽  
Reduction Reaction ◽  
Computational Method ◽  
Doped Graphene

Pt3M (M = 3d transition metals) supported on oxygen-doped graphene as an electrocatalyst for oxygen reduction was investigated using the periodic density functional theory-based computational method. The results show that oxygen prefers to adsorb on supported Pt3M in a bridging di-oxygen configuration. Upon reduction, the O–O bond breaks spontaneously and the oxygen adatom next to the metal–graphene interface is hydrogenated, resulting in co-adsorbed O* and OH* species. Water formation was found to be the potential-limiting step on all catalysts. The activity for the oxygen reduction reaction was evaluated against the difference of the oxygen adsorption energy on the Pt site and the M site of Pt3M and the results indicate that the oxygen adsorption energy difference offers an improved prediction of the oxygen reduction activity on these catalysts. Based on the analysis, Pt3Ni supported on oxygen-doped graphene exhibits an enhanced catalytic performance for oxygen reduction over Pt4.

Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study

2016 ◽  
Vol 18 (4) ◽  
pp. 2949-2958 ◽  
Author(s):  
Bikram Kumar Das ◽  
Dipayan Sen ◽  
K. K. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Boron Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Orr Kinetics ◽  
Kinetics Of

Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

scholarly journals Enhanced Electrocatalytic Activity and Stability toward the Oxygen Reduction Reaction with Unprotected Pt Nanoclusters

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 955 ◽  
Author(s):  
Jing Liu ◽  
Jiao Yin ◽  
Bo Feng ◽  
Tao Xu ◽  
Fu Wang
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Specific Activity ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Top Down ◽  
Methanol Tolerance ◽  
Pt Nanoclusters ◽  
Mass Activity

The Pt particles within diameters of 1–3 nm known as Pt nanoclusters (NCs) are widely considered to be satisfactory oxygen reduction reaction (ORR) catalysts due to higher electrocatalytic performance and cost effectiveness. However, the utilization of such smaller Pt NCs is always limited by the synthesis strategies, stability and methanol tolerance of Pt. Herein, unprotected Pt NCs (~2.2 nm) dispersed on carbon nanotubes (CNTs) were prepared via a modified top-down approach using liquid Li as a solvent to break down the bulk Pt. Compared with the commercial Pt/C, the resultant Pt NCs/CNTs catalyst (Pt loading: 10 wt.%) exhibited more desirable ORR catalytic performance in 0.1 M HClO4. The specific activity (SA) and mass activity (MA) at 0.9 V for ORR over Pt NCs/CNTs were 2.5 and 3.2 times higher than those over the commercial Pt/C (Pt loading: 20 wt.%). Meanwhile, the Pt NCs/CNTs catalyst demonstrated more satisfactory stability and methanol tolerance. Compared with the obvious loss (~69%) of commercial Pt/C, only a slight current decrease (~10%) was observed for Pt NCs/CNTs after the chronoamperometric measurement for 2 × 104 s. Hence, the as-prepared Pt NCs/CNTs material displays great potential as a practical ORR catalyst.

Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst

2016 ◽  
Vol 18 (21) ◽  
pp. 14234-14243 ◽  
Author(s):  
B. B. Xiao ◽  
X. B. Jiang ◽  
Q. Jiang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Intensive Research

Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

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