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Catalyst Intelligence 연구 지식 그래프. 논문, 프로젝트, 방법론, 도메인 지식이 교차 참조로 연결된다.

MLIP / MACE Operando Simulation Electrocatalysis AI Agent Thermal Catalysis Sensors

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nsa.md

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pdpt-ceo2.md

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ch4act.md

emulsion.md

diffusion.md

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faculty-search.md

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MLIP

Related: #24 ARK, #20 FORK, #18 CatBench, #12 Review

머신러닝 원자간 포텐셜 개발. Foundation model finetuning, knowledge distillation (FORK/ARK), 벤치마크.

MACEFORKARK distillationfinetuning

0 pages

Operando Simulation

Related: #25, #21, #19, #17, #14

나노입자 MD + 분광 시뮬레이션. EXAFS/XPS/DRIFT 실험과 직접 비교하여 작동 조건 구조 규명.

EXAFSXPSDRIFT MDnanoparticle

0 pages

Electrocatalysis

Related: #23, #16, #15, #11, #10, #3, #2, #1

OER, ORR, ClER, H₂O₂ 합성, 오존 생성. N-doped 탄소촉매, Ru-doped Ti₄O₇.

OERORRClER H₂O₂O₃

0 pages

Thermal Catalysis

Related: #17, #8, #6, #5, #4

CO 산화, CH₄ 산화, CO₂ 수소화, 프로판 탈수소. PdO_x/CeO₂, Ru/N-TiO₂.

CH₄CO₂CeO₂ WGSkMC

0 pages

AI Agent

Related: #22 CatAgent, #18 CatBench

LLM + MLIP + 분석 도구를 자율 파이프라인으로 엮는 multi-agent 촉매 탐색 시스템.

CatAgentOpenClawLLM multi-agent

0 pages

Sensors

Related: Nature Sensors (in review)

Twin-loop 메커니즘 기반 고성능 가스 센서. Predictive material design.

gas sensortwin-loopprediction

0 pages

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NSA Urgent

나노입자 구조를 EXAFS, XPS, DRIFT로 해석. MLIP 시뮬레이션과 실험 스펙트럼 직접 비교.

EXAFSXPSDRIFToperando

Open tasks: EXAFS 2D 구조해석 (Urgent), XPS 재분석, DRIFT 분석, NP set 구성
Key papers: #25 Nature Comm, #21 Nature Comm, #19 ACS Energy Lett
Idea: Flow matching으로 geometry relaxation 대체

Refs: PdPt CeO₂ · CatAgent · SMSI

CatAgent Urgent

LLM multi-agent 시스템으로 전기촉매 자율 탐색. 13개 LLM, 1,998개 이원합금 벤치마크.

LLMmulti-agentICLR 2026npj

npj 논문화 (Urgent): Figure + Writing 진행 중, 김호연 협의
리뷰: "Scale is coming to catalysis"
Ideas: HEA agent, 촉매게임, 도비 키우기

Refs: NSA · AI Agent domain

PdPt/CeO₂ Urgent

PdPt 바이메탈릭 나노입자 + CeO₂ 위 CH₄ 산화. 도메인 구조와 촉매 활성 관계.

CH₄CeO₂MLIPMatlantis

H₂O MD: Matlantis에서 실행 중 (Urgent)
Tasks: 기존 데이터 Figure 정리, O coordination Figure
Collab: 최윤지 CH₄ 논문화

Refs: NSA · SMSI

SMSI Active

Strong Metal-Support Interaction을 MLIP로 시뮬레이션. 금속-산화물 계면 구조 변화.

MLIPinterfacemetal-oxide

Focus: 산화물 encapsulation layer의 동역학 시뮬레이션
Connection: PdPt/CeO₂의 metal-support 상호작용과 직결

Refs: NSA · PdPt CeO₂

Ni Exsolution Active

CeO₂에서 Ni이 exsolution되는 메커니즘. MACE fine-tune, AIMD, GA 구조 탐색.

exsolutionCeO₂MACEGA

Method: AIMD trajectory + GA 구조 생성 + MACE finetuning
Paper: #14 Rh SAC on Fe-Ce oxide (Angew Chem 2025)

Refs: PdPt CeO₂

Gas Sensor Active

Twin-loop 메커니즘 기반 고성능 가스 센서. Predictive material design.

sensorNature Sensorsperspective

Status: Nature Sensors 투고중
Collab: 김건주 센서 perspective 완료

Refs: Sensors domain

CH₄ Activation Active

PtNiLa dual catalyst 위 CH₄ 활성화. 이종원자 조합의 시너지 효과 규명.

CH₄PtNiLadual-catalyst

System: PtNiLaDC (dual catalyst) 구조 파일 확보
Connection: PdPt/CeO₂ CH₄ 산화와 메커니즘 비교

Refs: PdPt CeO₂

Emulsion Active

에멀전 나노입자 MD 시뮬레이션. Sphere / infinite 모델 비교.

emulsionMDnanoparticle

Models: Sphere (유한 나노입자) vs Infinite (slab) 비교
Method: MACE 기반 대규모 MD

Refs: Methodology

Diffusion Active

확산 기반 구조 생성 모델. ML generative model로 configuration space 탐색.

diffusiongenerativestructure-search

Approach: Breakthrough search + cluster 분석
Connection: MLIP 도메인과 CatAgent 파이프라인에 통합 가능

Refs: MLIP domain · CatAgent

Publication Record

25 Papers + 3 In Review

#25Hierarchical ceria nanoarchitecture enabling accelerated lattice oxygen dynamics — Nature Comm2026

#24Angular relational knowledge distillation of MLIP (ARK) — npj Comp Mat2026

#23Dynamic hydroxyl bridge mechanism for selective O₃ evolution on Ni-Sb-SnO₂ — Appl Catal B2026

#22CatAgent: Multi-agent orchestration for electrocatalyst discovery — ICLR AI4Mat2026

#21Understanding oxygen transfer on ceria with Pt single atoms — Nature Comm2026

#20FORK: First-order relational knowledge distillation for MLIP — NeurIPS AI4Mat2025

#19From atomic motif to realistic SAC through MLIP — ACS Energy Lett2025

#18CatBench: Benchmark of MLIPs for adsorption energy predictions — Cell Rep Phys Sci2025

#17Partially reduced PdO_x nanoparticles on defect-rich ceria for CH₄ oxidation — Appl Catal B2025

#16Engineering active-sites into Fe(OH)/Pt nanocatalysts for ORR — ACS Appl Mater Inter2025

#15Quantity effect of heteroatom on OER mechanism in RuO₂ — Chem2025

#14Highly durable Rh SAC on Fe-Ce oxide solid solution — Angew Chem2025

#13Surface defect recovery in perovskite nanocrystals for core-shell — ACS Energy Lett2024

#12Rise of machine learning potentials in heterogeneous catalysis — Chem Eng JReview2024

#11Tuning local coordination of M-N-C catalysts for selective ClER — Catal Today2024

#10Atomically dispersed Ru-doped Ti₄O₇ for ClER — Small2024

#9Accelerating Li-based battery design by computationally engineering materials — ChemReview2023

#8N-doped TiO₂ supports on stabilization of Ru for CO₂ hydrogenation — Appl Catal B2023

#7Synthesis of metal cation doped NPs for single atom alloy catalysts — J Mater Chem A2023

#6Catalyst deactivation in non-oxidative dehydrogenation on Rh(111) — Catal Today2023

#5Role of interface for H₂ production over size-controlled catalysts — ACS Catal2022

#4Structural effect of N/C on Ru catalysts for CO₂ hydrogenation to formate — Chem Eng J2022

#3Continuous O vacancy gradient in TiO₂ photoelectrodes — Adv Energy Mater2022

#2Tuning electrochemical H₂O oxidation towards O₃ with heterojunction anodes — J Mater Chem A2022

#1Design principles of noble metal-free electrocatalysts for H₂ in alkaline — Nanoscale AdvReview2021

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2026-05-09 움직이는 교과서 Production Spec method

2026-05-09 Teaching Philosophy career

2026-05-09 Faculty Search — 교원임용 2026 career

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2026-05-09 Project CH4 Activation — Pt-Ni-La Doped CeO2에서의 메탄 활성화 project

2026-05-09 Project Diffusion — Diffusion Model 기반 촉매 구조 생성 project