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Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory
Citations:
8
References:
26
Abstract
In this report density function theory calculations were used to computed ground state properties for pure and Aluminum doped nano-system (graphene/boron-nitride).Ground state calculation provide relaxation structure, molecular orbital energy, adsorption process and charge transfer.Hybrid function used in this study was (B3LYP) and basis set 6-31G*.bond length calculation for pure and doped nano-s...
Keywords
Sustainable Development Goals (SDG)
2021
Article
Open Access
2-Y Citation Average
0.712
Language
Country
Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory
Citations:
8
References:
26
Abstract
In this report density function theory calculations were used to computed ground state properties for pure and Aluminum doped nano-system (graphene/boron-nitride).Ground state calculation provide relaxation structure, molecular orbital energy, adsorption process and charge transfer.Hybrid function used in this study was (B3LYP) and basis set 6-31G*.bond length calculation for pure and doped nano-s...
Keywords
Sustainable Development Goals (SDG)
2021
Article
Open Access
2-Y Citation Average
0.712
Language
Country