Aloysius Soon
연세대학교 신소재공학과 · 재료과학
Aloysius Soon 교수의 연구실은 전자구조 및 표면화학을 기반으로 한 밀도함수이론(DFT)을 활용해 첨단 촉매재료의 원자적 구조와 안정성, 전자적 성질을 정밀하게 분석합니다. 주요 연구 분야는 구리 기반 촉매의 표면 스토이히오메트리, 산화물의 비스토이키오메트리 및 결함 구조, 그리고 비정질/다형성 광촉매(예: ZnIn₂S₄)와 같은 기능성 산화물의 상 안정성입니다. 특히, 실세계 조건(온도, 압력, 화학포텐셜)을 반영한 열역학적 모델링을 통해 실용적 촉매 설계의 이론적 기반을 제공합니다. 연구는 에너지 전환 및 환경 정화를 위한 고성능 촉매 개발에 초점이 맞춰져 있습니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
To obtain insight into the structure and surface stoichiometry of copper-based catalysts in commercially important chemical reactions such as the oxygen-assisted water-gas shift reaction, we perform density-functional theory calculations to investigate the relative stability of low-index copper oxide surfaces. By employing the technique of ``ab initio atomistic thermodynamics,'' we identify low-energy surface structures that are most stable under realistic catalytic conditions are found to exhib
As a first step towards gaining microscopic understanding of copper-based catalysts, e.g., for the low-temperature water-gas shift reaction and methanol oxidation reactions, we present density-functional theory calculations investigating the chemisorption of oxygen, and the stability of surface oxides on $\mathrm{Cu}(111)$. We report atomic geometries, binding energies, and electronic properties for a wide range of oxygen coverages, in addition to the properties of bulk copper oxide. Through cal
Native defects in cuprous oxide ${\text{Cu}}_{2}\text{O}$ are investigated by using first-principles calculations based on density-functional theory. Considering the formation of copper and oxygen vacancies, antisites and interstitials, and a copper split-vacancy complex defect, we analyze the electronic structure and calculate their respective formation energies as a function of the change in Fermi level under both copper-rich and oxygen-rich conditions. We find that, under both growth conditio
As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various su
The ternary chalcogenide, ZnIn2S4, is known to exhibit various polymorphic expressions: from the cubic spinel phase to various polytypic layered hexagonal structures, commonly known as α, β, IIa, and IIb. Notwithstanding numerous recent studies on the superior photocatalytic activities of hexagonal ZnIn2S4, it remains unclear how the polymorphic expressions in this material may influence its physiochemical properties (and thus their performance in actual photodevices). Thus, revisiting and addre
Controlling the stoichiometry and metastability in functional oxides is often the key to enhance their performance for a range of important oxide-based technological applications. In this work, using the recently developed meta-generalized-gradient approximation (GGA) and hybrid density functional theory calculations, we study both stoichiometric and substoichiometric (Magnéli) oxides of tungsten and molybdenum, focusing on their structural parameters, growth thermodynamics, and electronic struc
Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO<sub>3</sub>(and its surfaces) over the larger band gap γ-WO<sub>3</sub>phase for the anode in water splitting. We demonstrate that h-WO<sub>3</sub>is a good alternative anode material for optimal water splitting efficiencies.
Zinc nitride (Zn3N2) is a promising candidate for optoelectronics applications due to its high electron mobility and high electrical conductivity. It is also thought that Zn3N2 can be used as a starting material to achieve p-type conductivity in ZnO-based oxide homojunctions. In this work, the electronic structure of bulk Zn3N2 is studied using density-functional theory (DFT) with different approximations to the exchange-correlation functional, ranging from (semi-)local functionals to the quasip
We perform first-principles density-functional-theory calculations to determine the stability and associated physical and electronic properties of different adsorption phases of N on Cu (100) and Cu (110) substrates for coverages ranging from 0.125 to 1 monolayer (ML). For N on Cu (100), we consider adsorption in fourfold hollow sites while for N on Cu (110), we consider various adsorption sites including N-induced missing-row surface reconstructions and the surface nitridelike, ``pseudo-(100)''
In this work, we present density-functional theory calculations to investigate the surface properties of TiN as a function of surface orientation and termination, as well as the influence of surface defects for various surface defect concentrations. We calculate both the surface energies (including vacancy formation) as a function of the nitrogen chemical potential, and plot the first-principles derived equilibrium crystal shape (ECS) under different growth conditions. We find that surface defec
To expand the unchartered materials space of lead-free ferroelectrics for smart digital technologies, tuning their compositional complexity via multicomponent alloying allows access to enhanced polar properties. The role of isovalent A-site in binary potassium niobate alloys, (K,A)NbO<sub>3</sub> using first-principles calculations is investigated. Specifically, various alloy compositions of (K,A)NbO<sub>3</sub> are considered and their mixing thermodynamics and associated polar properties are e
