Computational Mater ials Design and Disc over y E ner gy and E - - PowerPoint PPT Presentation
Computational Mater ials Design and Disc over y E ner gy and E lec tr onic Applic ations Synthesis Str uc tur e Pr oper ties Rechargeable batteries Supercapacitors Super- computer Fuel cell catalysts
Computational Mater ials Design and Disc over y
E ner gy and E lec tr
Synthesis Str uc tur e Pr
ties
Super- computer
Rechargeable batteries Fuel cell catalysts Photocatalysts Supercapacitors
First principles-based computations can provide invaluable guidance on the rational design and synthesis of new materials with desired properties, without slow and costly try-and-modify test and manufacturing cycles!
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Our research has a well‐balanced emphasis on
Computational Design of Nanomaterials for Energy and Electronic Applications
applications fundamentals
multiphysics computational models by integrating various state‐of‐the‐art theoretical methods at different length and time scales.
relationship between the synthesis, structure, and properties of nanostructured materials and systems.
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Recent Publications
luc ida te the lithia tio n me c ha nisms o f silic o n-b a se d na no ma te ria ls.
de sire d pro pe rtie s a nd pe rfo rma nc e .
First Principles-based Molecular Modeling
… highlights the possibility of designing high performance Si suboxide anodes via fine-tuning of the
lithiation/delithiation (improved cyclability)
Recent achievements Surface/Interface Impacts
Si-rich suboxides
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3. ACS Appl. Ma te r. I nte rfa c e s 6, 12168 4. Ca rb o n 68, 734 (2014) 5.
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le c tro c he m. So c . 160, A1 (2013)
Recent Publications Recent achievements
TOC
de ntify the ke y fa c to rs de te rmining the inte rfa c ia l c a pa c ita nc e o f g ra phe ne -b a se d supe rc a pa c ito rs
a nd/ o r me c ha nic a l mo dific a tio ns o f g ra phe ne -like c a rb o n e le c tro de s o n the supe rc a pa c ito r pe rfo rma nc e .
Doping effect
Structural deformation effect
First Principles Modeling
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e tt. 103, 131603 (2013) 4.
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Recent Publications
luc ida te the e ffe c ts o f c he mic a l do ping a nd struc tura l disto rtio ns o n c ha rg e c a rrie r lo c a liza tio n a nd tra nspo rt, a nd the ir impa c ts o n the pho to c a ta lytic pe rfo rma nc e .
de ntify the ro le o f pho to g e ne ra te d c ha rg e c a rrie rs in pro mo ting surfa c e re a c tio ns.
… highlights that excess electrons and holes can synergetically contribute to CO photooxidation on TiO2(110) under UV irradiation.
Recent achievements Doping/Structural distortion
Photocatalytic reaction
(Ba nd g a p = 1.6-2.2 e V)
Candidate Photocatalysts Computational Sc r eening, Design & E valuation
Electron doping effect
De ve lo p lo w-Pt o r Pt-fre e me ta l c a ta lysts tha t a re mo re a c tive , mo re a b unda nt, a nd le ss e xpe nsive tha n the c urre ntly use d Pt-b a se d c a ta lysts.
Multisc ale Modeling Str ategy for sc r eening multimetallic elec tr
e tt. 3, 566 (2012)
10.J. Phys. Che m. C 114, 21516 (2010) 11.J. Phys. Che m. C 114, 14922 (2010) 12.J. Phys. Che m. C 113, 12943 (2009)
Recent Publications
First principles-based Quantum Mechanics Classical Force Field
Fast exploration of the coarse space
Precise determination of the atomic arrangements in near‐surface layers ORR activity of selected multimetallic nanocatalysts; ensemble, ligand, size‐shape effects ..???
model NP Shapes surface ensembles
Unde rsta nd the pro pe rtie s a nd pe rfo rma nc e o f na no ma te ria ls fo r the rmo e le c tric a pplic a tio ns with a pa rtic ula r fo c us o n the ir the rma l c o nduc tivity
e tt. 12, 2918 (2012)
Recent Publications
Thermal Conductivity Control via
Alloying Chemic al Doping Defec t engineer ing Nanostr uc tur ing Compositing
…. pro vide the g uiding princ iple s fo r the ra tio na l de sig n a nd synthe sis o f no ve l re g e ne ra b le a mine -b a se d so lve nts to re a lize the de sire d pro pe rtie s a nd pe rfo rma nc e fo r CO 2 c a pture , thro ug h syste ma tic the o re tic a l inve stig a tio ns o f the a to mistic me c ha nisms g o ve rning CO 2 c a pture a nd so lve nt re g e ne ra tio n.
High Performance Computing Systems at UT-Austin (http://www.tacc.utexas.edu)
One of the largest computing systems in the world for open science research.
Suc c e ssful c o mple tio n o f o ur e xte nsive first princ iple s-b a se d inve stig a tio ns c a n b e fa c ilita te d b y utilizing the wo rld’ s to p-c la ss supe rc o mputing fa c ilitie s.
One of the most powerful academic supercomputers in the world.