We investigate the adsorption of CO2 over an MgO(001) terrace, as calculated using an embedded cluster method. We find adsorbed geometries for CO2 on the perfect surface with energies which differ appreciably from previous studies, and observe that it is polarization of the surface rather than the inclusion of electron correlation which leads to this discrepancy. Our results suggest that both m...

Fully dehydrated and partially sodium-cesium containing RHO zeolite (Na,Cs-RHO) shows a genuine inflection in the CO2 isotherms in the temperature range 293-333 K that can be attributed to a sorbate-induced framework deformation from an acentric (A) to a centric (C) phase due to a partial cation rearrangement. This peculiar sorption pattern can be captured by the formulation of thermodynamic is...

Covalent organic framework (COF) membranes used for selective removal of CO2 were believed as an efficient and low-cost solution to energy and environmental sustainability. In this study, the amide modified COF nanosheet cluster with a 2D structure was facilely prepared through solid reaction, exhibiting good adsorption-based CO2 selectivity (223 at 273 K and 90 at 298 K) toward N2. Remarkably,...

Due to the large porosity and unique framework stability, ZIF-8, a representative zeolitic imidazolate based member of metal-organic framework (MOF) family exhibited excellent adsorption capacities for a wide range of gases, including greenhouse gases. Using in situ FTIR spectroscopy, ZIF-8 framework was investigated when loaded with CO2 in a diamond anvil cell at high pressures far beyond the ...

The adsorption of CO2 on CaO(001) is investigated by density functional theory and infrared reflection absorption spectroscopy (IRAS). The calculations show that isolated CO2 adsorbates on terraces as monodentate carbonates can freely rotate at room temperature, while rotation within carbonate aggregates has some hindrance. Rotation and other motions are important to facilitate oxygen atom exch...

*Correspondence: Yuhan Sun, Shanghai Advanced Research Institute, Chinese Academy of Sciences, 100 Haike Road, Zhangjiang, Pudong, Shanghai 201203, China e-mail: [email protected] CO2 capture represents the key technology for CO2 reduction within the framework of CO2 capture, utilization, and storage (CCUS). In fact, the implementation of CO2 capture extends far beyond CCUS since it will link th...

The interactions of CO2 with oxygen adatoms (Oa's) on rutile TiO2(110) surfaces have been studied using scanning tunneling microscopy. At 50 K CO2 is found to adsorb preferentially on five-coordinated Ti sites (Ti5c's) next to Oa's rather than on oxygen vacancies (VO's) (the most stable adsorption sites on reduced TiO2(110)). Temperature dependent studies show that after annealing to 100-160 K,...

The mechanisms by which CO2 and water interact in coal remain unclear and these are key questions for understanding ECBM processes and defining the long-term behaviour of injected CO2. In our experiments, we injected helium/CO2 to displace water in eight water-saturated samples. We used low-field NMR relaxation to investigate CO2 and water interactions in these coals across a variety of time-sc...

Metal-organic frameworks (MOFs) have been considered as highly promising materials for adsorption-based CO2 separations. The number of synthesized MOFs has been increasing very rapidly. High-throughput molecular simulations are very useful to screen large numbers of MOFs in order to identify the most promising adsorbents prior to extensive experimental studies. Results of molecular simulations ...

The adsorption of carbon dioxide on CeO2(111) has been studied using density functional theory. At low coverage (1/9 monolayer), CO2 is found to preferably adsorb in a monodentate configuration forming a carbonate species with a surface O atom. In this configuration, the CO2 molecule is bent with an O-C-O angle of 129 degrees and a remarkable elongation (to 1.27 angstrom) of the C-O bond length...