DFT INVESTIGATION ON X12Y12 (X = B, AL, GA, IN, Y = N, P, AS, SB) AS A CATALYST FOR THE FORMATION REACTION OF FORMIC ACID FROM CO2 AND H2
The search for new materials that are efficient in reducing carbon dioxide emissions and become alternative fuels or energy storage materials is increasingly important because CO2 levels in the atmosphere continue to increase as a result of human activities. In this research, a series of X12Y1...
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| Format: | Theses |
| Language: | Indonesia |
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| Online Access: | https://digilib.itb.ac.id/gdl/view/80774 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | The search for new materials that are efficient in reducing carbon dioxide
emissions and become alternative fuels or energy storage materials is increasingly
important because CO2 levels in the atmosphere continue to increase as a result of
human activities. In this research, a series of X12Y12 nanocages (X = B, Al, Ga, In,
and Y = N, P, As, Sb) were searched for frequency optimization with theoretical
calculations using Density Functional Theory. The effectiveness of the adsorption
of each combination of X and Y atoms on the nanocluster produces adsorption
energy values for Al12N12, Ga12N12, and In12N12 which reach around -200 kJ/mol,
so that they bond with CO2 by chemisorption. In addition, quantum descriptor
calculations were carried out which can explain the stability of the gas-nanocage
molecular system. In analyzing the bonds formed in the gas-nanocage molecular
system, NBO (Natural Bond Orbital) and QTAIM (Quantum Theory of Atoms in
Molecules) analysis was carried out. DOS (Density of State) provides an analysis
of the electronic properties of the system. Two steps are identified in the stepwise
reaction mechanism process, namely activation of H2 to become 2H*, then 2H*
moves to CO2 to form HCOOH. Among the nanoclusters studied, the activation
energy value supports the adsorption effectiveness value, namely the lowest
activation energy is when the gas-nanocage system is in X12Y12 with X=B, P, Ga,
In and Y= N. This study will provide several insights for efficient catalyst design in
CO2 emission reduction and energy storage. |
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