Chemistry Reference
In-Depth Information
7
Computational
Investigations of Metal
Oxide Surfaces
Emily A. A. Jarvis and Cynthia S. Lo
CONTENTS
7.1. Introduction................................................................................................... 201
7.1.1. Metal.Oxide.Models.in.Calculations................................................. 202
7.2. Applications.of.DFT.to.Al
2
O
3
.and.Fe
2
O
3
...................................................... 205
7.2.1. Alumina.Calculations........................................................................ 205
7.2.2. Fe
2
O
3
.Calculations............................................................................. 207
7.3. Current.Applications.of.DFT.to.Metal.Oxide.Surfaces................................ 212
7.3.1. Catalysis............................................................................................ 212
7.3.2. Environmental.Applications.............................................................. 214
7.3.3. Photovoltaics..................................................................................... 214
7.4. Summary.and.Future.Directions................................................................... 215
Acknowledgments.................................................................................................. 216
References.............................................................................................................. 216
7.1
INTRODUCTION
The. importance. of. materials. in. society. cannot. be. overstated.. In. many. respects,.
a. society's. potential. for. success. and. advancement. is. fundamentally. related. to. the.
sophistication.of.its.materials..Ancient.civilizations.can.be.distinguished.according.
to. the. materials. they. employed.. Occasionally,. those. materials. even. served. as. the.
deining. characteristic. of. that. era;. accordingly,. the. “Bronze. Age”. identiies. hun-
dreds. of. years. of. history. and. the. thousands. of. people. that. lived. during. that. time..
To.bring.this.impact.closer.to.home,.consider.that.the.industrial.revolution.was.inti-
mately.associated.with.improvements.in.steel.production.and.that.many.of.the.phe-
nomenal.engineering.and.computing.feats.accomplished.over.the.past.few.decades.
were..possible.only.through.advances.in.metal.alloys,.ceramics,.semiconductors,.and.
materials.processing..The.impact.of.nanotechnology,.and.its.promise.of.addressing.
many.of.the.pressing.issues.of.today.has.been.hampered.largely.by.the.dificulty.in.
achieving.reproducible.and.inexpensive.production.but.will.appear.increasingly.in.
everyday.applications.as.these.technical.challenges.are.overcome..New.ideas,.new.
201
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