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Density Functional Calculation of H2O/CO2/CH4 for Oxygen-Containing Functional Groups in Coal Molecules
Dan Zhao1,2, Xiaoqing Liu1,2
1College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China.
ACS Omega
|June 1, 2022
Summary
Density functional theory simulations reveal that coal
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Engineering
Background:
- Coal's capacity to adsorb gases like water (H2O), carbon dioxide (CO2), and methane (CH4) is crucial for its utilization and environmental impact.
- Oxygen-containing functional groups (OFGs) on coal surfaces significantly influence gas adsorption.
- Understanding the interaction mechanisms between OFGs and gas molecules is key to predicting and controlling coal's adsorption behavior.
Purpose of the Study:
- To elucidate the adsorption mechanisms of H2O, CO2, and CH4 on various OFGs in coal.
- To quantify the adsorption strength and molecular interactions using computational methods.
- To compare the adsorption capacities and stabilities of different gases and OFGs.
Main Methods:
- Density Functional Theory (DFT) simulations were employed to model gas molecule adsorption on OFGs.
- Calculations included partial density of states and Mulliken bond population analysis.
- Adsorption energy, Mulliken charge distribution, and hydrogen bonding interactions were determined.
Main Results:
- H2O formed multiple hydrogen bonds with carboxyl (-COOH) groups, exhibiting the strongest adsorption.
- The bonding strength order for H2O on OFGs was determined as Ph-COOH > Ph-OH > Ph-C=O > Ph-O-R.
- H2O showed higher adsorption stability than CO2 and CH4, and -COOH demonstrated the highest adsorption capacity for all studied gases.
- CO2 adsorption was more stable than CH4 adsorption on all OFGs.
Conclusions:
- The carboxyl group (-COOH) is the most effective OFG for adsorbing H2O, CO2, and CH4 due to strong hydrogen bonding and charge transfer.
- Adsorption leads to electron gain in OFG oxygen atoms and electron loss in bonding hydrogen atoms, weakening molecular bonds and increasing bond lengths.
- DFT simulations provide valuable insights into gas-molecule interactions within coal, aiding in gas storage and sequestration strategies.
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