A DFT+U study on the adsorption of CO, H2S, PH3, CO2 and SO2 on the V2O5(001) surface with atomic Rh adsorbed.

Three novel lanthanide metal˗organic frameworks (Ln-MOFs), namely MOF-590, -591, and -592 were constructed from a naphthalene diimide tetracarboxylic acid. Gas adsorption measurements of MOF-591 and -592 revealed good adsorption of CO2 (low pressure, at room temperature) and moderate CO2 selectivity over N2 and CH4. Accordingly, breakthrough measurements were performed on a representative MOF-592, in which the separation of CO2 from binary mixture containing N2 and CO2 was demonstrated without any loss in performance over three consecutive cycles. Moreover, MOF-590, MOF-591, and MOF-592 exhibited catalytic activity in the one-pot synthesis of styrene carbonate from styrene and CO2 under mild conditions (1 atm CO2, 80 °C, and solvent-free). Among the new materials, MOF-590 revealed a remarkable efficiency with exceptional conversion (96%), selectivity (95%), and yield (91%).

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Selective capture of carbon dioxide from hydrocarbons using a metal-organic framework

Nature Communications ◽

10.1038/s41467-020-20489-2 ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Omid T. Qazvini ◽

Ravichandar Babarao ◽

Shane G. Telfer

Keyword(s):

Carbon Dioxide ◽

Density Functional ◽

Metal Organic Framework ◽

Density Functional Theory Calculations ◽

Time Lags ◽

X Ray Crystallography ◽

Metal Organic ◽

Adsorption Of Co ◽

Short Time ◽

Organic Framework

AbstractEfficient and sustainable methods for carbon dioxide capture are highly sought after. Mature technologies involve chemical reactions that absorb CO2, but they have many drawbacks. Energy-efficient alternatives may be realised by porous physisorbents with void spaces that are complementary in size and electrostatic potential to molecular CO2. Here, we present a robust, recyclable and inexpensive adsorbent termed MUF-16. This metal-organic framework captures CO2 with a high affinity in its one-dimensional channels, as determined by adsorption isotherms, X-ray crystallography and density-functional theory calculations. Its low affinity for other competing gases delivers high selectivity for the adsorption of CO2 over methane, acetylene, ethylene, ethane, propylene and propane. For equimolar mixtures of CO2/CH4 and CO2/C2H2, the selectivity is 6690 and 510, respectively. Breakthrough gas separations under dynamic conditions benefit from short time lags in the elution of the weakly-adsorbed component to deliver high-purity hydrocarbon products, including pure methane and acetylene.

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On Microfaceting Instability of Pt(110) Under Catalytic Oxidation of Adsorbed Co

MRS Proceedings ◽

10.1557/proc-263-233 ◽

1992 ◽

Vol 263 ◽

Author(s):

M. Papoular

Keyword(s):

Catalytic Oxidation ◽

Oxidation Reaction ◽

Nucleation And Growth ◽

Point Of View ◽

Momentum Balance ◽

Layer By Layer ◽

Adsorption Of Co ◽

Specific Temperature ◽

Energy And Momentum ◽

Sawtooth Profile

ABSTRACTAs demonstrated by recent STM [1] and LEED [2] experiments the platinum (110) surface undergoes, at carbon monoxide submonolayer coverages, a phase transition from the 1 x 2 “missing-row” (reconstructed) state to the 1 x 1(bulk-like) state under specific temperature and partial-pressure conditions. The catalytic oxidation reaction CO + 1/2 → CO2 drives a microfaceting instability [3] [4] of the Pt(110) surface which ends up in a regular sawtooth profile with a period ≈ 200 Å, along the [110] direction.We introduce the idea that the rather extensive Pt mass transport, as involved in the process, could be energetically assisted by the reaction itself. Energy and momentum-balance considerations lead us to expect an energy ≲ 0.5 eV to be transferrable to thesubstrate. This should efficiently contribute to initiating the “scraping”process that leads to the microfaceted pattern.A simple model for nucleation and growth of facets is presented (see ref. 5), yielding characteristic times of order minutes (at T = 500 K), in fair agreement with experiment.Independently of the structural/catalytic problem, adsorption of CO at submonolayer coverages on, e.g., Pt(110) might be of interest from a surfactantphysics point of view (see ref. 6 for a very recent study on layer-by-layer homoepitaxial metal growth).

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Initial adsorption of Co on Cu(001): A first-principles investigation

Physical Review B ◽

10.1103/physrevb.65.155418 ◽

2002 ◽

Vol 65 (15) ◽

Cited By ~ 32

Author(s):

Rossitza Pentcheva ◽

Matthias Scheffler

Keyword(s):

First Principles ◽

Adsorption Of Co ◽

Initial Adsorption

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Remarkable chemical adsorption of manganese-doped titanate for direct carbon dioxide electrolysis

Journal of Materials Chemistry A ◽

10.1039/c4ta00344f ◽

2014 ◽

Vol 2 (19) ◽

pp. 6904-6915 ◽

Cited By ~ 79

Author(s):

Wentao Qi ◽

Yun Gan ◽

Di Yin ◽

Zhenyu Li ◽

Guojian Wu ◽

...

Keyword(s):

Carbon Dioxide ◽

Oxygen Vacancies ◽

Solid Oxide ◽

Chemical Adsorption ◽

Adsorption Of Co ◽

Significant Concentration

Remarkable chemical adsorption of CO2 has been achieved in titanate with significant concentration of oxygen vacancies towards the efficient direct CO2 electrolysis in solid oxide electrolysers.

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