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Computational Study of Materials for Clean Alternative Resources: Rechargeable Batteries and Fuel Cell Applications for Future Transportations
Computational Study of Materials for Clean Alternative Resources: Rechargeable Batteries and Fuel Cell Applications for Future Transportations
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260311091546.5
- ISBN
- 9798270229078
- DDC
- 333.79
- 저자명
- Nguyen, Mai
- 서명/저자
- Computational Study of Materials for Clean Alternative Resources: Rechargeable Batteries and Fuel Cell Applications for Future Transportations / Mai Nguyen
- 발행사항
- [Sl] : The University of Texas at Austin, 2025
- 형태사항
- 1 electronic resource (101 pages)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 87-06, Section: A.
- 주기사항
- Advisors: Henkelman, Graeme Committee members: Ren, Hang; Mullins, Charles B.; Aubrey, Michael; Mitlin, David.
- 학위논문주기
- - Ph.D. : The University of Texas at Austin, 2025.
- 초록/해제
- 요약Global climate change, driven by excessive greenhouse gas emissions and escalating levels of air pollution, has emerged as one of the most pressing challenges of our time. A significant portion of these emissions originates from the transportation sector, where the widespread reliance on gasoline-powered internal combustion engines contributes heavily to environmental degradation. In response, there is an urgent need to shift toward cleaner, more sustainable energy technologies. Among the most promising alternatives are rechargeable battery systems and hydrogen fuel cells, which offer the potential to decarbonize transportation and reduce our dependence on fossil fuels. The rapid rise of electric vehicles (EVs) and advances in hydrogen-based energy solutions have not only transformed the automotive industry but also spurred a wave of research, both experimental and computational, aimed at developing high-performance energy storage and conversion systems. In this work, we leverage state-of-the-art computational modeling techniques to investigate two critical areas central to the clean energy transition: (1) post-lithium rechargeable battery technologies, including magnesium-ion (Mg-ion) and sodium-ion (Na-ion) batteries, and (2) the hydrogen evolution reaction (HER) on multi-metallic alloy surfaces for fuel cell applications. For next-generation battery systems, we perform a comprehensive analysis of both thermodynamic and kinetic properties. This includes predicting voltage profiles, energy densities, and phase stability, as well as evaluating self-diffusion coefficients and ionic conductivities that govern ion transport. We also conduct detailed solvation structure analysis using ab initio molecular dynamics to understand ion-solvent interactions in various electrolyte environments, which are crucial for battery efficiency, reversibility, and safety. In the context of hydrogen fuel cells, our research focuses on elucidating the binding characteristics of hydrogen atoms on a wide range of multi-metallic alloy surfaces. By evaluating adsorption energetics and surface reactivity under both acidic and alkaline conditions, we aim to identify active site compositions that optimize catalytic activity and promote efficient hydrogen evolution reaction kinetics. Special attention is given to synergistic effects in alloy systems that can enhance performance beyond what is achievable with monometallic catalysts. By integrating first-principles calculations, ab initio molecular dynamics simulations, and advanced kinetic modeling techniques such as nudged elastic band (NEB) and kinetic Monte Carlo (KMC), our multi-scale computational framework offers fundamental insights into electrochemical processes at the atomic level. These predictive models not only complement experimental efforts but also serve as powerful tools for guiding materials discovery and optimization. Ultimately, this work contributes to the design of next-generation energy storage and conversion technologies that are both efficient and environmentally sustainable, helping to accelerate the global transition to a low-carbon future.
- 언어주기
- English
- 일반주제명
- Alternative energy
- 일반주제명
- Sustainability
- 일반주제명
- Transportation
- 키워드
- Fuel cells
- 기타저자
- The University of Texas at Austin Chemistry
- 기본자료저록
- Dissertations Abstracts International. 87-06A.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520260311091546.5
■006m o d
■007cr|nu||||||||
■020 ▼a9798270229078
■040 ▼aMiAaPQD▼beng▼cMiAaPQD▼erda
■082 ▼a333.79
■1001 ▼aNguyen, Mai▼eauthor.
■24510▼aComputational Study of Materials for Clean Alternative Resources: Rechargeable Batteries and Fuel Cell Applications for Future Transportations ▼cMai Nguyen
■260 ▼a[Sl]▼bThe University of Texas at Austin▼c2025
■264 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a1 electronic resource (101 pages)
■336 ▼atext▼btxt▼2rdacontent
■337 ▼acomputer▼bc▼2rdamedia
■338 ▼aonline resource▼bcr▼2rdacarrier
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-06, Section: A.
■500 ▼aAdvisors: Henkelman, Graeme Committee members: Ren, Hang; Mullins, Charles B.; Aubrey, Michael; Mitlin, David.
■5021 ▼bPh.D.▼cThe University of Texas at Austin▼d2025.
■520 ▼aGlobal climate change, driven by excessive greenhouse gas emissions and escalating levels of air pollution, has emerged as one of the most pressing challenges of our time. A significant portion of these emissions originates from the transportation sector, where the widespread reliance on gasoline-powered internal combustion engines contributes heavily to environmental degradation. In response, there is an urgent need to shift toward cleaner, more sustainable energy technologies. Among the most promising alternatives are rechargeable battery systems and hydrogen fuel cells, which offer the potential to decarbonize transportation and reduce our dependence on fossil fuels. The rapid rise of electric vehicles (EVs) and advances in hydrogen-based energy solutions have not only transformed the automotive industry but also spurred a wave of research, both experimental and computational, aimed at developing high-performance energy storage and conversion systems. In this work, we leverage state-of-the-art computational modeling techniques to investigate two critical areas central to the clean energy transition: (1) post-lithium rechargeable battery technologies, including magnesium-ion (Mg-ion) and sodium-ion (Na-ion) batteries, and (2) the hydrogen evolution reaction (HER) on multi-metallic alloy surfaces for fuel cell applications. For next-generation battery systems, we perform a comprehensive analysis of both thermodynamic and kinetic properties. This includes predicting voltage profiles, energy densities, and phase stability, as well as evaluating self-diffusion coefficients and ionic conductivities that govern ion transport. We also conduct detailed solvation structure analysis using ab initio molecular dynamics to understand ion-solvent interactions in various electrolyte environments, which are crucial for battery efficiency, reversibility, and safety. In the context of hydrogen fuel cells, our research focuses on elucidating the binding characteristics of hydrogen atoms on a wide range of multi-metallic alloy surfaces. By evaluating adsorption energetics and surface reactivity under both acidic and alkaline conditions, we aim to identify active site compositions that optimize catalytic activity and promote efficient hydrogen evolution reaction kinetics. Special attention is given to synergistic effects in alloy systems that can enhance performance beyond what is achievable with monometallic catalysts. By integrating first-principles calculations, ab initio molecular dynamics simulations, and advanced kinetic modeling techniques such as nudged elastic band (NEB) and kinetic Monte Carlo (KMC), our multi-scale computational framework offers fundamental insights into electrochemical processes at the atomic level. These predictive models not only complement experimental efforts but also serve as powerful tools for guiding materials discovery and optimization. Ultimately, this work contributes to the design of next-generation energy storage and conversion technologies that are both efficient and environmentally sustainable, helping to accelerate the global transition to a low-carbon future.
■546 ▼aEnglish
■590 ▼aSchool code: 0227
■650 4▼aAlternative energy
■650 4▼aSustainability
■650 4▼aTransportation
■653 ▼aRechargeable batteries
■653 ▼aFuel cells
■653 ▼aElectric vehicles
■653 ▼aSustainable energy
■7102 ▼aThe University of Texas at Austin▼bChemistry.▼edegree granting institution.
■7201 ▼aHenkelman, Graeme▼edegree supervisor.
■7730 ▼tDissertations Abstracts International▼g87-06A.
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17361134▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
