Text book: A Chemist’s Guide to Density Functional Theory, 2

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기초 전자밀도함수 이론

Elementary Density Functional Theory 11주

Text book: A Chemist’s Guide to Density Functional Theory, 2

^nd

ed.

Wolfram Koch, Max C. Holthausen

WILEY-VCH 2001

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Practical applications

Rational Catalyst-Catalysis Design from

Fundamentals

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Catalysis Science

Department of Energy of USA, Basic Energy Sciences, 24 core research activities

“This activity develops the fundamental scientific principles enabling rational catalyst design and chemical transformation control.”

Fundamental questions

“What specific chemical nature of nano-catalysts drives high catalytic activity and selectivity?”

“What are the principals that regulate the “inverse design” of nanoscale building blocks to assure target properties”

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Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts

^Nanoscale, ²⁰¹⁷

(CNU+UT Austin)

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CO-poisoned Pt nanoparticle

No room for O₂ adsorption and activation

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Spatially separated CO and O₂ adsorption CO oxidation at the Pt-Cu interface

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Catalytic CO oxidation over Au nanoparticles supported on CeO

₂

nanocrystals: Effect of the Au-CeO

₂

interface

ACS Catalysis, 2018 (CNU+UNIST)

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Design of highly efficient Pt single-atom catalysts

stabilized at CeO

_x

-TiO

₂

interfaces

^{In Prep.,} ²⁰¹⁹

(CNU+KAIST)

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Pt single atoms stabilized at CeO_x-TiO₂ interfaces

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Intimate contact between Pt and CeO_x

Pt Ce

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PCT >> PT

nPCT-A:

E_act of the M-vK mechanism

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Mass activity [10

^-5

mol/sec∙g

_Pt

] at 140

^o

C

0.25 PT 4.21 0.25 PCT 45.35

0.5 PT 15.16 0.5 PCT 33.28

1 PT 10.98 1 PCT 23.68

2 PT 5.15 2 PCT 7.66

4 PT 3.85 4 PCT 4.74

× 10.8

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Unravelling inherent electrocatalysis of mixed-

conducting oxide activated by metal nanoparticle for

fuel cell electrodes

Nature Nanotechnology, 2019 (CNU+KAIST)

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