scholarly journals Adsorption behavior of CO2 molecule on AlN and silicene—application to gas capture devices

2020 ◽  
Vol 2 ◽  
pp. e3
Author(s):  
Katherine Jia ◽  
Xuan Luo
Keyword(s):  
Carbon Dioxide ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Adsorbed Molecule ◽  
Environmental Damage ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Charge Analysis ◽  
A Charge ◽  
Interacting Atoms

Carbon dioxide contributes significantly to both global warming and climate change, processes that inflict major environmental damage, which is why it is of much interest to find a material that can adsorb carbon dioxide before it enters the atmosphere. In our study, we use first-principles calculations based on the density functional theory to investigate the adsorption of carbon dioxide on two-dimensional materials due to their unique chemical and physical properties. The two-dimensional materials we used include aluminum nitride, defected aluminum nitride, and silicene. We observed a negative adsorption energy of carbon dioxide on all three materials, signifying a spontaneous adsorption. Our charge analysis reveals a charge transfer from the materials to the molecule in addition to a significant overlap between the projected density of states spectra of the interacting atoms, all indicating the formation of chemical bonds between the material and adsorbed molecule. Our findings thus suggest that all the materials we used could be an effective adsorbent for carbon dioxide; however, the defected aluminum nitride sheet formed stronger bonds with carbon dioxide compared to the pure sheet. The application of our research could help decrease the world’s carbon footprint by creating devices to capture carbon dioxide before it enters the atmosphere.

scholarly journals Two-dimensional based hybrid materials for photocatalytic conversion of carbon dioxide into hydrocarbon fuels: A mini review

2021 ◽  
Vol 22 (1) ◽  
pp. 132-140
Author(s):  
Kannan Karthik ◽  
Devi Radhika ◽  
D. Gnanasangeetha ◽  
K. Gurushankar ◽  
Md Enamul Hoque
Keyword(s):  
Carbon Dioxide ◽  
Metal Oxide ◽  
Hybrid Materials ◽  
Environmental Sustainability ◽  
Materials Science ◽  
Two Dimensional ◽  
Carbon Dioxide Conversion ◽  
Two Dimensional Materials ◽  
The Impact ◽  
Material Composite

Carbon dioxide conversion to chemicals and fuels based on two-dimensional based hybrid materials will present a thorough discussion of the physics, chemistry, and electrochemical science behind the new and important area of materials science, energy, and environmental sustainability. The tremendous opportunities for two-dimensional based hybrid materials in the photocatalytic carbon dioxide conversion field come up from their huge number of applications. In the carbon dioxide conversion field, nanostructured metal oxide with a two-dimensional material composite system must meet assured design and functional criteria, as well as electrical and mechanical properties. The whole content of the proposed review is anticipated to build on what has been learned in elementary courses about synthesizing two-dimensional nanomaterials, metal oxide with composites, carbon dioxide conversion requirements, uses of two-dimensional materials with nanocomposites in carbon dioxide conversion as well as fuels and the major mechanisms involved during each application. The impact of hybrid materials and synergistic composite mixtures which are used extensively or show promising outcomes in the photocatalytic carbon dioxide conversion field will also be discussed.

Mirror symmetry origin of Dirac cone formation in rectangular two-dimensional materials

2020 ◽  
Vol 22 (12) ◽  
pp. 6619-6625 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Gui Yang ◽  
Dongqiu Zhao
Keyword(s):  
Band Structure ◽  
Mirror Symmetry ◽  
Density Functional ◽  
Tight Binding ◽  
Coupling Mechanism ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Two Dimensional Materials ◽  
Tight Binding Method ◽  
Cone Formation

The origin of Dirac cone band structure of 6,6,12-graphyne is revealed by a “mirror symmetry parity coupling” mechanism proposed with tight-binding method combined with density functional calculations.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

scholarly journals Unveiling giant hidden Rashba effects in two-dimensional Si2Bi2

2020 ◽  
Vol 4 (1) ◽  
Author(s):  
Seungjun Lee ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional ◽  
Physical Phenomenon ◽  
Ideal Condition ◽  
Spin Orbit Coupling ◽  
Two Dimensional ◽  
Crucial Point ◽  
Functional Theory ◽  
Model Hamiltonian ◽  
Two Dimensional Materials ◽  
Theory And Model

AbstractRecently, it has been known that the hidden Rashba (R-2) effect in two-dimensional materials gives rise to a physical phenomenon called spin-layer locking (SLL). However, not only its underlying fundamental mechanism has been unclear, but also there are only a few materials exhibiting weak SLL. Here, through the first-principles density functional theory and model Hamiltonian calculation, we reveal that the R-2 SLL can be determined by the competition between the sublayer–sublayer interaction and the spin–orbit coupling, which is related to the Rashba strength. In addition, the orbital angular momentum distribution is another crucial point to realize the strong R-2 SLL. We propose that a 2D material Si2Bi2 possesses an ideal condition for the strong R-2 SLL, whose Rashba strength is evaluated to be 2.16 eVÅ, which is the greatest value ever observed in 2D R-2 materials to the best of our knowledge. Furthermore, we reveal that the interlayer interaction in a bilayer structure ensures R-2 states spatially farther apart, implying a potential application in spintronics.

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