Félix Yndurain: Nanociencia y tecnologías energéticas

Zaragoza 17 septiembre 2015
La ciencia (la nanociencia) y las
tecnologías energéticas del futuro
Félix Yndurain
Departamento de Física de la Materia Condensada
Universidad Autónoma de Madrid
(e-mail: felix.yndurain@uam.es)

INDICE
•  Introducción: Por qué hay que hacer investigación básica?
•  Consumo de energía. El medio ambiente
•  La investigación Básica en el DOE: 5 “grandes retos” científicos
•  Necesidades y ejemplos de investigación básica en:
!  Energía nuclear
!  Fotovoltaica
!  Hidrógeno
!  Eficiencia
!  Almacenamiento
!  “Nuevos” combustibles fósiles
•  Conclusiones
IUPAP Energy Report (2003). http://www.iupap.org/
US Department of Energy. http://www.energy.gov/

Producción y consumo de petróleo por región
(millones de barriles diarios)
Production by region Consumption by region
Fuente: BP Statistical Review of World Energy June 2015

Lo arriesgado de hacer predicciones:
El pico de Hubbert (1956)

Reservas probadas de petróleo en 19924, 2004 y 2012
(porcentage)

Reservas probadas de gas en 1994, 2004 y 2014
(porcentage)

Consumo de energía primaria en algunos países en el año 2012 (Mtoe)
Petróleo Gas natural Carbón Nuclear Hidráulica Renovable Per
capita
(toe)
PIB(k$)
per
capita
USA 819,9 722,1 437,8 183,2 86,0 50,7 8,07 43,68
China 483,7 143,8 1873,3 22,0 194,8 31,9 0,78 7,78
Japón 218,2 116,7 124,4 4,1* 18,3 8,2 3,99 33,07
España 63,8 31,4 19,3 13,9 4,6 14,9 3,27 25,47
Alemania 111,5 75,2 79.2 22,5 4,8 26,0 3,99 31,93
Francia 80,9 42,5 11,4 96,3 13,2 5,4 4,36 31,16
Reino Unido 68,5 78,3 39,1 15,9 1,2 8,4 3,69 31,94
Brasil 125,6 29,2 13,5 3,6 94,5 11,2 1,03 8,77

Fuente: http://www.nationmaster.com y United Nations Development Programme
y elaboración propia
Consumo de energía por habitante frente producto
interior bruto para diversos países

Consumo de energía por habitante frente a
“índice de desarrollo humano”
Fuente: http://www.nationmaster.com y United Nations Development
Programme y elaboración propia

El ejemplo de California
Consumo de electricidad y PIB en Estados Unidos y California

Problemas relacionados con la energía:
Distribución geográfica no uniforme de los
recursos fósiles (finitos)
Deterioro del medio ambiente

Efectos de las actividades humanas en el
Medio Ambiente
población emisiones
CO2
D

Necesidad de Nuevas Tecnologías
(Que deberán ser respetuosas con el medio ambiente)

Máquina de vapor: J. Watt (1769)
Motor eléctrico: W. Siemens (1866)
Plantas de carbón para producir electricidad: H. Stinnes (1898)
Motor de explosión: C. & B. Benz (1888) {H. Ford (1903)}
Pila de combustible: W. R. Grove (1843)
Lámpara incandescente: T. Edison (1879)
Batería eléctrica: A. Volta (1798)
Efecto fotovoltaico: Becquerel (1839)
Turbinas para aviación: 1930-40
Nuclear: 1940 aprox.
Molino de viento ?
Las Tecnologías Energéticas no son Nuevas:
están en evolución gracias al I+D

Maduración y Penetración
Tecnológica
Investigación en Energía:
de la Investigación Básica a la Tecnología
Investigación Aplicada
• Investigación básica para
generar conocimiento
sobre materiales y
sistemas aunque puedan
parecer solo
marginalmente
relacionados con los
problemas actuales de las
tecnologías energéticas.
• Investigación con el
objetivo de cumplir hitos
tecnológicos y ensayos
con énfasis en el
desarrollo , rendimiento,
reducción de coste,
durabilidad de materiales
y componentes y en
procesos eficientes
• Investigación de escala
• Plantas de
demostración
• Reducción de costes
• Prototipos
• Soporte a la
comercialización
Investigación Básica
Evidentemente no es tan simple…

La investigación promovida por el
Deparment of Energy (DOE) en
Estados Unidos

"  Increase energy efficiency
"  Increase use of renewables
"  Adaptation of Carbon Capture and Sequestration
"  Increase nuclear power
"  Improve climate prediction
Energy Imperatives (DOE)

Beneficio de la Ciencia Básica
(Department of Energy)
The energy systems of the future—whether they tap sunlight,
store electricity, or make fuel from splitting water or reducing
carbon dioxide—will revolve around materials and chemical
changes that convert energy from one form to another.
Such materials will need to be more functional than today’s
energy materials. To control chemical reactions or to convert
a solar photon to an electron requires coordination of multiple
steps, each carried out by customized materials with
designed nanoscale structures. Such advanced materials are
not found in nature; they must be designed and fabricated to
exacting standards using principles revealed by basic
science.

Beneficio de la Ciencia Básica
(Basic Energy Sciences )
“The Department of Energy BES program also plays a
major role in enabling the nanoscale revolution. The
importance of nanoscience to future energy
technologies is clearly reflected by the fact that all of
the elementary steps of energy conversion (e.g.,
charge transfer, molecular rearrangement, and
chemical reactions) take place on the nanoscale. The
development of new nanoscale materials, as well as
the methods to characterize, manipulate, and
assemble them, create an entirely new paradigm for
developing new and revolutionary energy
technologies.”

Status of FY 2014 Appropriations (DOE)

History of BES Request vs. Appropriation
(¡aumenta durante la crisis!)
26

Office of Science Programs
FY 2010 Appropriation
Advanced Scientific
Computing Research
(ASCR)
Basic Energy Sciences (BES)
Biological and Environmental
Research (BER)
Fusion Energy Sciences (FES)
High Energy Physics (HEP)
Nuclear Physics (NP)
Workforce Development for
Teachers and Scientists (WDTS)
Science Lab Infrastructure (SLI)
ASCR, $394,000K
BES, $1,636,500K
BER, $604,182K
FES, $426,000K
HEP, $810,483K
NP, $535,000K
WDTS, $20,678K
SLI, $127,600K
S&S, $83,000K
SCPD, $189,377K
FY 2010 Funding
Total = $4,903,710K
ASCR
BES
BER
FES
HEP
NP
BESAC November 5, 2009

National
Synchrotron
Light Source
Advanced Photon Source
Stanford Synchrotron
Radiation Laboratory
Advanced Light Source
High-Flux
Isotope Reactor
Intense Pulsed
Neutron Source
Manuel Lujan Jr. Neutron
Scattering Center
The Basic Energy Sciences Major Scientific User Facilities
Combustion Research
Facility 2828

¿Por qué Investigación Básica?
A finales de 1944 el presidente Roosevelt encargó a Vannevar Bush, Director
of the Office of Scientific Research and Development un estudio sobre las
razones para realizar investigación básica.
“Science can be effective in the national welfare only as a member of a team,
whether the conditions be peace or war. But without scientific progress no
amount of achievement in other directions can insure our health, prosperity,
and security as a nation in the modern World”.
“Basic research is performed without thought of practical ends. It results in
general knowledge and an understanding of nature and its laws. This general
knowledge provides the means of answering a large number of important
practical problems, though it may not give a complete specific answer to any
one of them. The function of applied research is to provide such complete
answers. The scientist doing basic research may not be at all interested
in the practical applications of his work, yet the further progress of
industrial development would eventually stagnate if basic scientific
research were long neglected.”

Nanoscience and energy technologies

Center for Nanophase Materials
Sciences
(Oak Ridge National Laboratory)
Center for Nanoscale Materials
(Argonne National Laboratory)
Molecular Foundry
(Lawrence Berkeley National
Laboratory)
Center for Integrated Nanotechnologies (Sandia &
Los Alamos National Labs)
Nuevos centros de materiales/nanotecnologia

Five grand Challenges for Basic
Energy Sciences. Department of Energy
1.  How do we Control Materials Processes at the Level of Electrons
2.  How do we Design and Perfect Atom- and Energy-Efficient Syntheses
of Revolutionary New Forms of Matter with Tailored Properties
3.  How do Remarkable Properties of Matter Emerge from the Complex
Correlations of Atomic or Electronic Constituents and How Can We
Control These Properties
4.  How can we Master Energy and Information on the Nanoscale to
Create New Technologies with Capabilities Rivaling Those of Living
Things?
5.  How do we Characterize and Control Matter Away—Especially Very
Far Away—from Equilibrium

•  Fuels from Sunlight (Joint Center for Artificial Photosynthesis)
•  Energy Efficient Building Systems Design
•  Modeling and Simulation for Nuclear Fuel Cycles and Systems
•  Batteries and Energy Storage
•  Critical Materials
DOE Energy Innovation Hubs
Each Hub will comprise a world-class, multi-disciplinary, and
highly collaborative research and development team.
Strong scientific leadership must be located at the primary location of the
Hub. Each hub must have a clear organization and management plan that
“infuses” a culture of empowered central research management throughout
the Hub.

Fundamental research
JCESR’s core task is basic research—using a
new generation of nanoscience tools that
enable us to observe, characterize, and control
matter down to the atomic and molecular
scales.
This enhanced ability to understand materials
and chemical processes at a fundamental level
will enable us to reinvent electrical storage and
achieve major improvements in battery
performance at reduced cost.
Our industrial partners will help guide our efforts
to ensure that research leads toward practical
solutions that are competitive in the
marketplace.
Energy Innovation Hub: Batteries and Energy Storage
(Joint Center for Energy Storage Research: JCESR)

Scanning electron micrograph of a new solid
electrolyte material (lithium thiophosphate)
showing its surface morphology and the
nanoscale porosity which are responsible for its
high ionic conductivity; Inset shows its crystal
structure.
The Science
Introduction of nanoscale porosity in a bulk
electrolyte material (lithium thiophosphate)
was found to promote surface conduction of
lithium ions, thereby enhancing the ionic
conductivity in the nanostructured material by
three orders of magnitude over the normal
bulk phase.
The Impact
The high ionic conductivities in these new,
nanoporous electrolytes coupled with sulfur-
rich, nanostructured cathode materials have
led to the development of a new type of solid-
state, rechargeable lithium-sulfur battery that
is potentially safer and more reliable than
today’s commercial Li ion batteries.
New Materials for High-Energy, Long-Life Rechargeable Batteries
Using sulfur-rich, highly ionic compounds as cathodes and electrolytes enables solid-
state lithium-sulfur rechargeable batteries.
Z. Liu, W. Fu, E. Andrew Payzant, X. Yu, Z. Wu, N. J. Dudney, J. Kiggans, K. Hong, A. J.
Rondinone, and C. Liang, “Anomalous High Ionic Conductivity of Nanoporous b-Li3PS4”, J.
Am. Chem. Soc., 135, 975, (2013).

Nano-Composite Designs for Energy Storage
Nano-porous metal oxide coatings on carbon fiber dramatically enhance the
electrical storage capacity for supercapacitors.
Researchers have discovered
that controlling the
nanostructured architecture of
metal oxides coated on carbon
fibers can lead to an unusually
high capacity to store electrical
charge in a special type of
supercapacitor known as a
pseudocapacitor.
Scanning electron microscopy of conductive
carbon fibers coated with metal oxide nanowires
(left) and close-ups of the cobalt oxide (Co3O4)
nanowires (top right) and the nanowire surface
(bottom right). These materials are being
developed to improve the storage capacity of a
type of supercapacitor known as a
psuedocapacitor.

Algunos ejemplos de investigación básica
relacionada con la energía

• Secciones eficaces de neutrones
• Separación de isótopos
• Físico-química de elementos pesados
• Daño por Radiación
Energía Nuclear

Evolución de conceptos de Reactores

REPROCESADO DEL COMBUSTIBLE IRRADIADO
El proceso PUREX actual
(separación de U y Pu)
•  Disolución del UO2 en ácido nítrico
•  Separación del U+Pu con TBP ( tri-butil-fosfato)
•  Separación del U por reducción del Pu
•  Transformación del U y del Pu en óxidos para nuevo uso
•  Almacenamiento del resto de los residuos
( incluyen los productos de fisión y los actínidos menores ( Am Np y Cm)
Probablemente el mayor cuello de botella para el
desarrollo de los nuevos reactores nucleares
Necesidad de Nuevos métodos de Separación

Daño por Radiación
Esencial para:
• Almacenamiento del Combustible Nuclear
• Protección Radiológica

Quantification of actinide a-radiation damage in minerals and ceramics
Nature 445, 190-193 (2007)
Ian Farnan, Herman Cho & William J. Weber
There are large amounts of heavy a-emitters in nuclear waste and nuclear materials inventories stored in
various sites around the world. These include plutonium and minor actinides such as americium and curium.
In preparation for geological disposal there is consensus that actinides that have been separated from spent
nuclear fuel should be immobilized within mineral-based ceramics rather than glass because of their
superior aqueous durability and lower risk of accidental criticality. However, in the long term, the -decay
taking place in these ceramics will severely disrupt their crystalline structure and reduce their durability. A
fundamental property in predicting cumulative radiation damage is the number of atoms permanently
displaced per -decay. At present, this number is estimated to be 1,000–2,000 atoms/ in zircon. Here we
report nuclear magnetic resonance, spin-counting experiments that measure close to 5,000 atoms/ in
radiation-damaged natural zircons. New radiological nuclear magnetic resonance measurements on highly
radioactive, 239Pu zircon show damage similar to that caused by 238U and 232Th in mineral zircons at the
same dose.
“On the basis of these measurements, the initially crystalline
structure of a 10 weight per cent 239Pu zircon would be
amorphous after only 1,400 years in a geological repository
(desired immobilization timescales are of the order of
250,000 years)”. These measurements establish a basis for assessing the long-term structural
durability of actinide-containing ceramics in terms of an atomistic understanding of the fundamental damage
event.

MIT CAMBRIDGE, Mass., Mar. 5, 1997
In the first national study of the economic impact of a research university,
BankBoston reported today that graduates of the Massachusetts
Institute of Technology have founded 4,000 firms which, in 1994 alone,
employed at least 1.1 million people and generated $232 billion of
world sales.
The five states benefiting most from MIT-related jobs are California
(162,000), Massachusetts (125,000), Texas (84,000), New Jersey (34,000)
and Pennsylvania (21,000).
Wayne M. Ayers, chief economist of BankBoston:
"In a national economy that is increasingly emphasizing innovation, these
findings extend our understanding of how MIT has been instrumental in
generating new businesses nationwide. MIT is not the only university that
has had a national impact of this kind, but because of its historical and
continuing importance, it illustrates the contribution of research
universities to the evolving national economy."

zircon

•  Supercell of insulator’s bulk
•  Periodic boundary conditions
•  Density functional theory
•  Add external charge (potential)
•  Move it and follow electron wave-functions with Time-
Dependent DFT

Stopping power vs velocity
Threshold effect yes,
but still too low values
Proton/antiproton right

Potential impact on ANES
Summary of research directionScientific challenges
• Overcome limitations in current
experimental/theoretical
approaches to determining/
describing actinide material
properties
• Fundamental understanding of
thermal properties of complex
microstructure/composition
materials
• New approach to modeling phase
stability/compatibility in complex,
multicomponent actinide systems
•  Develop new quantum chemical/molecular
dynamic approaches that can accommodate the
additional complexity of 5f elements
•  Utilize/develop non-conventional experimental
techniques to measure and model thermal
properties of complex behavior actinide materials
•  Develop innovative defect models for multi-
component actinide fuel/fission product systems
• Scientific basis for nuclear fuel design
• Optimizing fuel development and testing
• Reducing uncertainty in operational/safety
margins
Mystery of 5f-electron elements New paradigm for 5f-electron research
Beyond cook and look
Advanced actinide fuels: Develop a fundamental
understanding of actinide-bearing materials properties
Fuente: DOE. Advanced Nuclear Energy Systems

The Development of New Density Functional Theory and Computational Approaches for Strongly
Correlated f-Electron Ststems and Actinide Materials
Investigating the Nature of Extreme Condition Actinide Chemistry
Actinide Chemistry in Oxidative Alkaline Solutions: Synergistic Molecular Chemistry for Advanced
SNF Reprocessing
A First-principles Theory of the Energetics and Materials Properties of Actinides: The 5f-electron
Challenge
Actinide Binding to Dendritic Nanoscale Ligands: Fundamental Investigations and Applications to
Nuclear Separations
Probing f-electron interactions in actinide metal-ligand and metal-metal bonding
f-Electron Physics in α-Uranium, New Tools for an Historic Challenge
Materials for highly specific extraction of Cs and Sr from aqueous nuclear waste solutions
Modeling Spectroscopy and Photochemistry of Actinide Systems in Solution
An Experimental and Computational Study of Actinide and Fission Product Separation and
Sequestration by Engineered Mesoporous Materials
The link between actinide chemistry and core-level spectroscopies
An Ab Initio Full Potential Fully Relativistic Electronic Structure Study of Actinide Nitrides as
Nuclear Fuels
Algunos Proyectos financiados por el DOE

Energía Fotovoltaica
Shockley-Queisser límite para la eficiencia para el Si: 32%
Gap 1.1 eV, gap inidrecto, perdidas por calor etc.

Conversion Efficiencies vs. time (NREL)

Mercado de células fotovoltaicas
Fuente: P. Frankl, NEEDS, 2007

Células fotoeléctricas tandem
Usadas en el
Espacio

Otra manera de aumentar la eficiencia:
Introducción de una banda intermedia:

Stanford University
“Stanford University's spirit of innovation and entrepreneurship has always
played an important role in the university's history. Our faculty and
students are immersed in entrepreneurship as well as its natural
extensions to industry.
The entrepreneur then benefits from a research-driven university through
a myriad of ways: direct research, classroom lessons, discussions with
faculty, the cross-fertilization of ideas from different disciplines, and even
the entrepreneurial spirit of Stanford.
In the last several decades, over 6,000 companies were founded by
members of the Stanford University community”.
Top Silicon Valley companies founded or co-founded by those with a
current or former affiliation with Stanford University, as an alumnus/
alumna or faculty/staff.
In 2010, the 53 largest Silicon Valley companies on our list were
responsible for generating sales totaling $267.4 billion. This represents
49.2% of the $543.9 billion total sales reported by the 150 firms that make
up the “The Silicon Valley 150”.

Nuevas ideas para células Fotovoltaicas
Basadas en colorantes
y nanoparticulas
Basadas en “pozos cuánticos”
… y moléculas orgánicas

HIDRÓGENO COMO VECTOR ENERGÉTICO

"  There exists an enormous gap between present state-of-
the-art capabilities and requirements that will allow
hydrogen to be competitive with today’s energy
technologies:
"  Production: 9M tons to 40M tons (vehicles)
"  Storage: 4.4 MJ/L (10K psi gas) to 9.72 MJ/L
"  Fuel cells: $3,000/kW to $35/kW (gasoline engine)
"  Major R&D efforts will be required:
"  Simple improvements of today’s technologies will not
meet requirements
"  Technical barriers can be overcome only with high
risk/high payoff basic research
"  Research is highly interdisciplinary, requiring
chemistry, materials science, physics, biology,
engineering, nanoscience, computational science.
"  Basic and applied research should couple seamlessly.
DOE Basic Research Needs for the Hydrogen Economy
Workshop: May 13-15, 2003
Report: Summer 2003

How to produce H2?
(The Joint Center for Artificial Photosynthesis: JCAP)
“Net primary energy balance of a solar-driven photoelectrochemical
water-splitting device”
Pei Zhai et al. Energy Environ. Sci., 2013,6, 2380-2389
“A fundamental requirement for a renewable energy generation technology
is that it should produce more energy during its lifetime than is required to
manufacture it. In this study we evaluate the primary energy requirements
of a prospective renewable energy technology, solar-driven
photoelectrochemical (PEC) production of hydrogen from water. Using a
life cycle assessment (LCA) methodology, we evaluate the primary energy
requirements for upstream raw material preparation and fabrication under
a range of assumptions of processes and materials. As the technology is
at a very early stage of research and development, the analysis has
considerable uncertainties”.

How to produce H2?
(The Joint Center for Artificial Photosynthesis: JCAP)
Molecular and Nanoscale Interfaces Project
Research in the Molecular and Nanoscale Interfaces Project is directed
towards the development of strategies and tools for linking individual
components into fully functioning, nanoscale artificial photosynthetic
assemblies. A major obstacle towards the development of a viable
artificial photosynthetic systems for water splitting to hydrogen and oxygen,
or the conversion of carbon dioxide and water to liquid fuel, involves the
inefficient charge transport between light absorbers and catalysts and, in
particular, between the sites of water oxidation and fuel-generating half-
reactions. To address these challenges, the Molecular and Nanoscale
Interfaces Project aims to couple light absorbers, catalysts, and half-
reactions for optimal control of the rate, yield, and energetics of electron
and proton flow at the nanoscale, so that complete macroscale artificial
photosynthetic systems can achieve maximum conversion of solar photon
energy into the chemical energy of a fuel.

Hydrogen storage at metal-organic materials

Hydrogen storage at metal-organic materials
Only H2 2% uptake: not
enough to be usefull!

Eficiencia energética
Ejemplos de nuevas tecnologías:
• Diodos de Estado Sólido para la iluminación
• Superconductividad

Zero resistance
Below Tc (-270 ºC) the
resistance drops (rapidly) to
zero.
Flux expulsion
Below Tc magnetic flux is
expelled from
the sample. This give rise to
phenomenon of magnetic
levitation.
Use of Superconducting Materials

La red eléctrica está bajo estrés, cerca de la saturación
Capacidad en Estados Unidos
Crecimiento del 50% para el año 2030
Red urbana: cuello de botella
Fiabilidad
“Blackouts”
Eficiencia
El 7-10% se pierde en el transporte.
En Estados Unidos, equivalente a 40
centrales de 1GW
Lower Manhattan infrastructure
(Courtesy of Con Edison)

Los Superconductores podrían transformar la red de
distribución
Japanese Maglev flies with HTS coils,
(courtesy CJR)
Albany N.Y.

Control of Grain Boundary Currents by Texturing - Key
to Second Generation (2G) YBCO Wire
Dimos, Chaudhari + Mannhart, PR 1990
AMSC 2G wire architecture:
RABiTSTM process
Texturing within ~50 enables Jc(77 K) ~ 3x106 A/cm2 over 100’s of meters –
An amazing success, though it has taken 18 years to get to this point!
Grain boundary critical current vs
misorientation angle

CONSUMO DE ENERGEIA

Enormes reservas

Preguntas:
Cómo se forman?
Cuantos hidrocarburos caben?
Son estables sin el hidrocarburo?
Se puede sustituir el Metano por CO2?
Sirven para almacenar H2?
Diagrama de fases P-T?

Reproducen la estructura de los clatratos y predicen cuantas moléculas de
metano y CO2 se pueden alojar en las cavidades (no más de 2 por cavidad).
La sustitución de metano por CO2 es dudosa
No sabemos como se forman. No son estables sin metano
Cálculos de Primeros Principios
Difusión molecular

Conclusiones:
Como para toda tecnología, la investigación básica es
indispensable para el desarrollo de la tecnología energética
La investigación básica sirve para generar conocimiento sobre
materiales y sistemas aunque puedan parecer solo
marginalmente relacionados con los problemas actuales de
las tecnologías energéticas
La investigación básica servirá al desarrollo tecnológico si se
aprovecha en un entorno adecuado

MUCHAS GRACIAS!

Félix Yndurain: Nanociencia y tecnologías energéticas

Recommended

Recommended

More Related Content

Similar to Félix Yndurain: Nanociencia y tecnologías energéticas

Similar to Félix Yndurain: Nanociencia y tecnologías energéticas (20)

Recently uploaded

Recently uploaded (20)

Félix Yndurain: Nanociencia y tecnologías energéticas