Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

2010 ◽  
Vol 12 (24) ◽  
pp. 6382 ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Lorenzo Maschio ◽  
Piero Ugliengo ◽  
Claudio M. Zicovich-Wilson
Keyword(s):  
Co Adsorption ◽  
B3lyp Calculations ◽  
Dispersion Term

Oxygen and CO Adsorption on Au/SiO2Catalysts Prepared by Magnetron Sputtering: The Role of Oxygen Storage

2010 ◽  
Vol 49 (21) ◽  
pp. 10428-10437 ◽  
Author(s):  
Xiaolin Zheng ◽  
Gabriel M. Veith ◽  
Evgeniy Redekop ◽  
Cynthia S. Lo ◽  
Gregory S. Yablonsky ◽  
...  
Keyword(s):  
Magnetron Sputtering ◽  
Co Adsorption ◽  
Oxygen Storage

scholarly journals Facile Synthesis of a Tailored-Designed Au/Pt Nanoanode for Enhanced Formic Acid, Methanol, and Ethylene Glycol Electrooxidation

2019 ◽  
Vol 2019 ◽  
pp. 1-9 ◽  
Author(s):  
Islam M. Al-Akraa ◽  
Yaser M. Asal ◽  
Ahmad M. Mohammad
Keyword(s):  
Ethylene Glycol ◽  
Formic Acid ◽  
Energy Demand ◽  
Liquid Fuel ◽  
Surface Coverage ◽  
Co Adsorption ◽  
Catalytic Performance ◽  
Onset Potential ◽  
Anodic Reactions

The recent revolution in nanoscience and global energy demand have motivated research in liquid fuel cells (LFCs) due to their enhanced efficiency, moving flexibility, and reduced contamination. In line with this advancement, a glassy carbon (GC) electrode was modified with platinum (PtNPs) and gold (AuNPs) nanoparticles to fabricate a nanosized anode for formic acid, methanol, and ethylene glycol electrooxidation (abbreviated, respectively, to FAO, MO, and EGO), of the key anodic reactions of LFCs. The deposition sequence of the catalyst’s layers was important where the Au/Pt/GC electrode (in which PtNPs were directly deposited onto the GC surface followed by AuNPs—surface coverage ≈ 32%) exhibited the best catalytic performance. The catalytic performance of the Au/Pt/GC anode excelled (at least threefold) its value obtained at the Pt/GC anode with regard to FAO and EGO, if the oxidation peak currents were compared. This enhancement got reduced to 1.4 times in the case of MO, but the large decrease (− 220 mV) in the onset potential of MO provided compensation. The role of AuNPs in the Au/Pt/GC catalyst was principal in boosting its catalytic performance as it immunized the underlying PtNPs against CO poisoning which is associated with the release of CO as an intermediate during the oxidation. Interestingly, AuNPs succeeded in interrupting the contiguity of the Pt surface sites required for CO adsorption during FAO, MO, and EGO and, thus, presage preventing the deterioration of the catalytic performance of their corresponding LFCs.

CO adsorption on the multiple-site Ru(112̄1) surface: The role of bonding competition

2003 ◽  
Vol 118 (21) ◽  
pp. 9773-9782 ◽  
Author(s):  
C. Y. Fan ◽  
H. P. Bonzel ◽  
K. Jacobi
Keyword(s):  
Co Adsorption ◽  
Multiple Site

Role of terrace/step edge sites in CO adsorption/oxidation on a polycrystalline Pt electrode studied by in situ ATR-FTIR method

2008 ◽  
Vol 53 (21) ◽  
pp. 6104-6110 ◽  
Author(s):  
K. Kunimatsu ◽  
T. Sato ◽  
H. Uchida ◽  
M. Watanabe
Keyword(s):  
Co Adsorption ◽  
Step Edge ◽  
Pt Electrode

Electrolyte Competition Controls Surface Binding of CO Intermediates to CO2 Reduction Catalysts

2019 ◽  
Author(s):  
Anna Wuttig ◽  
Jaeyune Ryu ◽  
Yogesh Surendranath
Keyword(s):  
Variable Temperature ◽  
Co Adsorption ◽  
Co2 Reduction ◽  
Adsorbed Water ◽  
Fine Tuning ◽  
Design Parameters ◽  
Surface Binding ◽  
Cu Catalysts ◽  
Reduction Catalysts

Adsorbed CO is a critical intermediate in the electrocatalytic reduction of CO<sub>2</sub> to fuels. Contemporary methods for probing the thermodynamics of CO adsorption ignore the role of the electrolyte. Using in situ infrared spectroelectrochemistry, we disclose the contrasting influence of electrolyte competition on reversible CO binding to Au and Cu catalysts. Whereas reversible CO binding to Au surfaces is driven by substitution and reorientation of adsorbed water, CO binding to Cu requires the reductive displacement of adsorbed carbonate anions. Through variable temperature studies, we find that CO binding to Cu is enthalpically favored by ~36 kJ mol<sup>–1</sup> relative to CO adsorption on Au. The divergent CO adsorption stoichiometry on Au and Cu explains their disparate reactivity: water adsorption drives CO liberation from Au surfaces, impeding further reduction, whereas carbonate desorption drives CO accumulation on Cu, allowing for further reduction to hydrocarbons. These studies provide direct insight into how electrolyte constituents can serve as powerful design parameters for fine-tuning of CO surface populations and, thereby, CO2-to-fuels reactivity. <br>

Role of C‐Defective Sites in CO Adsorption over ϵ‐Fe 2 C and η‐Fe 2 C Fischer‐Tropsch Catalysts

2020 ◽  
Vol 15 (23) ◽  
pp. 4014-4022
Author(s):  
Junbo Cao ◽  
Nan Song ◽  
Wenyao Chen ◽  
Yueqiang Cao ◽  
Gang Qian ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Fischer Tropsch ◽  
Defective Sites

scholarly journals The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

2014 ◽  
Vol 16 (18) ◽  
pp. 8509-8514 ◽  
Author(s):  
Adriel Domínguez ◽  
Svea grosse Holthaus ◽  
Susan Köppen ◽  
Thomas Frauenheim ◽  
Andreia Luisa da Rosa
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Molecular Dynamic ◽  
Density Functional ◽  
Co Adsorption ◽  
Zno Nanowires ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Functional Theory

Density functional theory (DFT) and Car–Parinello molecular dynamic simulations were employed to investigate the interaction of acetic acid with non-polar facets of ultra-thin ZnO nanowires.

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