Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: A Computational Study
- Title
- Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: A Computational Study
- Other Titles
- Fe(110) 표면의 피리딘 옥심 결합 메커니즘 및 전자 구조 해명: 전산 연구
- Author
- 하산 르가즈
- Keywords
- 부식; 연강; 전산 계산; 부식 억제제; corrosion; mild steel; computational calculation; corrosion inhibitor
- Issue Date
- 2023-05
- Publisher
- The Korean Institute of Building Construction
- Citation
- 한국건축시공학회 학술발표대회 논문집, v. 23, NO 1, Page. 255-256
- Abstract
- The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. Computational assessment of organic corrosion inhibitors performance is a crucial step towards the design of new taskpecific materials. Herein, electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH) with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge densityunctional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of -2.534, -2.007, -1.897, and -0.007 eV for 3POH, 3POH+, 2POH+, and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines-Fe(110) interactions indicated that pyridine molecules chemically adsorbed on the iron surface.
- URI
- https://information.hanyang.ac.kr/#/eds/detail?an=edskis.4021612&dbId=edskishttps://repository.hanyang.ac.kr/handle/20.500.11754/190062
- Appears in Collections:
- ETC[S] > 연구정보
- Files in This Item:
There are no files associated with this item.
- Export
- RIS (EndNote)
- XLS (Excel)
- XML