Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

被引：29

作者：

Belviso, Florian ^{[1
]}

Claerbout, Victor E. P. ^{[1
]}

Comas-Vives, Aleix ^{[2
]}

Dalal, Naresh S. ^{[3
,4
]}

Fan, Feng-Ren ^{[5
,6
]}

Filippetti, Alessio ^{[7
,8
]}

Fiorentini, Vincenzo ^{[7
,8
]}

Foppa, Lucas ^{[9
]}

Franchini, Cesare ^{[10
,11
,12
]}

Geisler, Benjamin ^{[13
,14
]}

Ghiringhelli, Luca M. ^{[15
]}

Gross, Axel ^{[16
,17
]}

Hu, Shunbo ^{[18
,19
]}

Iniguez, Jorge ^{[31
]}

Kauwe, Steven Kaai ^{[32
]}

Musfeldt, Janice L. ^{[33
]}

Nicolini, Paolo ^{[1
]}

Pentcheva, Rossitza ^{[13
]}

Polcar, Tomas ^{[1
]}

Ren, Wei ^{[20
]}

Ricci, Fabio ^{[25
,34
]}

Ricci, Francesco ^{[35
]}

Sen, Huseyin Sener ^{[1
]}

Skelton, Jonathan Michael ^{[36
]}

Sparks, Taylor D. ^{[32
]}

Stroppa, Alessandro ^{[37
]}

Urru, Andrea ^{[7
,8
]}

Vandichel, Matthias ^{[21
,22
,23
,24
]}

Vavassori, Paolo ^{[25
,38
]}

Wu, Hua ^{[5
,6
,26
]}

Yang, Ke ^{[5
,6
]}

Zhao, Hong Jian ^{[27
,28
]}

Puggioni, Danilo ^{[29
]}

Cortese, Remedios ^{[30
]}

Cammarata, Antonio ^{[1
]}

机构：

[1] Czech Tech Univ, Dept Control Engn, Tech 2, Prague 16627 6, Czech Republic

[2] Univ Autonoma Barcelona, Dept Chem, Catalonia 08193, Spain

[3] Natl High Magnet Field Lab, Tallahassee, FL 32310 USA

[4] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA

[5] Fudan Univ, State Key Lab Surface Phys, Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China

[6] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[7] Univ Cagliari, Dept Phys, I-09042 Monserrato, CA, Italy

[8] UOS Cagliari, CNR, IOM, Cittadella Univ, I-09042 Monserrato, CA, Italy

[9] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, Vladimir Prelog Weg 1-5, CH-8093 Zurich, Switzerland

[10] Univ Vienna, Fac Phys, Sensengasse 8, A-1090 Vienna, Austria

[11] Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8, A-1090 Vienna, Austria

[12] Univ Bologna, Dipartimento Fis & Astron, I-40127 Bologna, Italy

[13] Univ Duisburg Essen, Dept Phys, Lotharstr 1, D-47057 Duisburg, Germany

[14] Univ Duisburg Essen, Ctr Nanointegrat CENIDE, Lotharstr 1, D-47057 Duisburg, Germany

[15] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[16] Helmholtz Inst Ulm, Electrochem Energy Storage, D-89069 Ulm, Germany

[17] Ulm Univ, Inst Theoret Chem, D-89069 Ulm, Germany

[18] Shanghai Univ, Mat Genome Inst, Dept Phys, 99 Shangda Rd, Shanghai 200444, Peoples R China

[19] Shanghai Univ, Int Ctr Quantum & Mol Struct, 99 Shangda Rd, Shanghai 200444, Peoples R China

[20] Luxembourg Inst Sci & Technol, Mat Res & Technol Dept, Ave Hauts Fourneaux 5, L-4362 Esch Sur Alzette, Luxembourg

[21] Limerick Univ, Dept Chem Sci, Limerick, Ireland

[22] Limerick Univ, Bernal Inst, Limerick, Ireland

[23] Aalto Univ, Dept Chem & Mat Sci, Espoo 02150, Finland

[24] Aalto Univ, Dept Appl Phys, Espoo 02150, Finland

[25] CIC NanoGUNE, E-20018 San Sebastian, Spain

[26] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China

[27] Univ Arkansas, Phys Dept, Fayetteville, AR 72701 USA

[28] Univ Arkansas, Inst Engn, Fayetteville, AR 72701 USA

[29] Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA

[30] Univ Palermo, Dept Phys & Chem, Viale Sci Ed 17, I-90128 Palermo, Italy

[31] Univ Luxembourg, Phys & Mat Res Unit, Rue Brill 41, L-4422 Belvaux, Luxembourg

[32] Univ Utah, Mat Sci & Engn Dept, 122 Cent Campus Dr, Salt Lake City, UT 84112 USA

[33] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[34] Univ Liege, Phys Theor Mat, B-4000 Sart Tilman Par Liege, Belgium

[35] Catholic Univ Louvain, Inst Condensed Matter & Nanosci, Chemin Etoiles 8, B-1348 Louvain La Neuve, Belgium

[36] Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, Lancs, England

[37] Univ Aquila, Dept Phys Sci & Chem, CNR, SPIN, Via Vetoio, I-67010 Coppito, Italy

[38] Basque Fdn Sci, Ikerbasque, Bilbao 48013, Spain

来源：

INORGANIC CHEMISTRY | 2019年 / 58卷 / 22期

基金：

英国工程与自然科学研究理事会; 奥地利科学基金会; 欧盟地平线“2020”; 美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; PEROVSKITE SOLAR-CELLS; AB-INITIO CALCULATION; WATER-GAS SHIFT; MECHANICAL-PROPERTIES; CO OXIDATION; TRIBOELECTRIC NANOGENERATORS; FERROELECTRIC POLARIZATION; MICROSTRUCTURE EVOLUTION; PLATINUM(II) COMPLEXES;

D O I：

10.1021/acs.inorgchem.9b01785

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications. However, because of the increase of technological needs, it is essential to identify new functional materials and improve the properties of existing ones. The objective of this Viewpoint is to examine the state of the art of atomic-scale simulative and experimental protocols aimed to the design of novel functional nanostructured materials, and to present new perspectives in the relative fields. This is the result of the debates of Symposium I "Atomic-scale design protocols towards energy, electronic, catalysis, and sensing applications", which took place within the 2018 European Materials Research Society fall meeting.

引用

页码：14939 / 14980

页数：42

共 455 条

[1] DIE GESCHWINDIGKEIT DER RUCKWANDLUNG VON BESTRAHLTEM FESTEM NITROPENTAMMINKOBALT(III)-CHLORID
ADELL, B
[J]. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1955, 279 (3-4): : 219 - 224
[2] Organoplatinum crystals for gas-triggered switches
Albrecht, M
Lutz, M
Spek, AL
van Koten, G
[J]. NATURE, 2000, 406 (6799) : 970 - 974
[3] Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface
Alessio, Maristella
Bischoff, Florian A.
Sauer, Joachim
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (15) : 9760 - 9769
[4] SYMMETRY CONSIDERATIONS ON MARTENSITIC TRANSFORMATIONS - FERROELECTRIC METALS
ANDERSON, PW
BLOUNT, EI
[J]. PHYSICAL REVIEW LETTERS, 1965, 14 (07) : 217 - &
[5] [Anonymous], 2000, NIC SERIES
[6] [Anonymous], 2014, SURFACE INTERFACE SC, DOI DOI 10.1002/9783527680535.CH2
[7] [Anonymous], 2009, ANGEW CHEM
[8] [Anonymous], 2018, IEA WORLD EN OUTL 20, DOI [10.1787/weo-2018-en, DOI 10.1787/WEO-2018-EN]
[9] [Anonymous], 2009, GIF R D OUTL GEN 4 N
[10] The GW method
Aryasetiawan, F
Gunnarsson, O
[J]. REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) : 237 - 312

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