电子科技大学：《材料设计与计算 Materials Design and Computation》课程教学资源（课件讲稿）MDC 01 Introduction（张妍宁）

Materials Design and Computation 材料设计与计算 Yanning Zhang Xiaobin Niu QQ:1026220699

Materials Design and Computation 材料设计与计算 Yanning Zhang & Xiaobin Niu QQ: 1026220699

The Scale of Things 108m 107m 1000km(106m) 100km(105m) 1m(100m) 10m(101m 100m(102m 1km(103m 10km(104m) From Prof.Zhou Zhen's lecture

108 m 107 m 1000 km (106 m) 100 km (105 m) 10 km (10 1 km (10 4 m) 100 m (10 3 m) 10 m (10 2 m) 1 m (10 1 m) 0 m) From Prof. Zhou Zhen’s lecture The Scale of Things

The Scale of Things 10 centimeter 1 centimeter 1 milimeter 100 micron 10 micron (10-1m) (10-2m） (10-3m) (10-4m) (10-5m) 1 nanometer 1 micron (10-9m) 10-8m 107m (10-6m

1 centimeter (10-2 m) 1 milimeter (10-3 m) 100 micron (10-4 m) 10 micron (10-5 m) 1 micron (10-6 m) 10 10-8 m -7 m 1 nanometer (10-9 m) The Scale of Things 10 centimeter (10-1 m)

The Scale of Things-Nanometers and More Things Natural Things Manmade 102m 10m 10 mm Head ofa pin 1-2mm The Challenge 1,00,000 eno retera= 5mm 103m 1 millineter (mr Duet mite 10-100 um wide 10+m 01m 100um 九anir 60-120 um wide w1020山m 0m 001m 10m Pollen gan Red bbod cells 零thwhite cell *2-5μ山m 1,000 renometrs= Zonpbt怕a时 10m 1 micromeer (wum 01w 型 103m sesscond空拉潭2 Self-asae mbled, 他tue-ire pired atucture 103m 001m 10 nm Many 10s of nm -10 nm diameter notube e lectro ATPayntheae 10+m 13 nm diameter DNA 10-0m 0.1nm Quaantumcorralof8ironatoma oncopper auface ~2-12 nm diameter poaitioned one ata tire withan STu tip demeter

Is everything clear? H,0→H2+02 H Photocatalyst H.O

Is everything clear?

Computation Chemistry Ideal band gap should be around 2.o eV for effective utilization the solar visible light H,0→H2+02 Water oxidation and reduction potentials Band alignment must lie between the CBM and VBM H*/H CBm 4.44cV∠ -5.67eV 面VBM Energy difference between the VBM(CBM) 0,/H,0 Photocatalyst and water oxidation(reduction)potential hon o 一个关键反应发生可能只需要心微纱. should be sufficiently high 试管根本没法研究这么短的时间里都 发生了什么

• Ideal band gap should be around 2.0 eV for effective utilization the solar visible light • Water oxidation and reduction potentials must lie between the CBM and VBM • Energy difference between the VBM (CBM) and water oxidation (reduction) potential should be sufficiently high Computation + Chemistry

Computation Chemistry 0.0 Contos salahle at SeNoreo ScloncoDiroct △G 0H→+0 -0.5 Electrochimica Acta Ca(tCuCup1l) △G a.NCu由 OER FISEVIFR ournal homepage:www.elsevier.com/locate/alectacta Review 要 H0→◆0H 1.0- 85 I First-principles computational electrochemistry:Achievements and challenges △G Eq-pot. NENeCH Federico Calle-Vallejo.Marc T.M.Koper' Ru(0001)-2.70A a与mam时nhyn生Unn有w.知铁g7网LN RORR p R0的127wA Overlaver: △C pt-kiak strain ligand effects ◆0一*00咀 ORR △G, OfPd(211j-terrace 00H→0： Surface Allov: -4.0 OPda1l) strain+ligand effects N/P4211)-terrace O/Pd(211-step +bifunctionalities descriptor 盆 45 NPadt NPACT)-p 50 Near-Surface Allov: (a0.o w ligand effects H2O0+*→*OH+(H++e) 5.5 -0.5 ceeRo- *OH→0+(Ht+e) (10) 人b *0+H20U→*O0H+(Ht+e) (11) -1.0 CH/NICI C0u001-270A *00H→*+02g)+(Ht+e） (12) 1.0 CH/NICHI 1.5 HAC(11) C0R=0601上274N △G1=△GoH-△Gm20-eU+kBT InaHt (13) 0.5 H/Cu(100)COVKu10001)-2.78A △G2=△G0-△GoH-eU+kgT InaH (14) 2.0 △C3=△G,ooH-△G40-△GH20-eU+kgT InaH (15) 0.0 △G4=△Co2-△GooH-eU+kBT Inaut (16) NO/) △G}-aG'o/eV -0.5 30 25 2.0 1.51.0 Ea (ev)

Computation + Chemistry

Computation Chemistry e 02 Side View D Rational Design of Defective TiOz for Enhanced Electrocatalytic N2 Reduction: Theoretical and Experimental Studies Top View Li YangTongwet Wu.Rong Zhang,Huang Zhou,Li Xio,Xifeng Shi.Abdullah M.Asini,' Shuyan Gao,Xuping Smm,and Yonning Zhang' 4E-1.38ev 0.50 Perfect-TiO, 5 edp3hw可T0,0t 10m-09e 0.34 11.454W 0.25 43 NH AEa=1.650V dGat8ey 0.00 Tlac.voze 0.01 -0.25 Tigc.voze H.NH E 4E0.580y -wVo2c-Ti02(101) NNH'+H+e N -0.30 E_-1.21eV d-0.015v dGe-0.19eV -0.50H+e H 12H2 234 -0.75 Reaction Pathway Eans=0.56eVN'+H+ NNH+H'+o N dEa=-0.58eV Free energy diagrams for HER process on dGed.4eV dG--03%av Vo2e-TiO2(101)and TiO2(101)

Free energy diagrams for HER process on VO2c-TiO2 (101) and TiO2 (101). Computation + Chemistry

Computation Materials 新材料研发周期10-20年，投入大、风险高 通过理性设计和高通量计算仿真，替代耗时费力的实验 跨尺度、全过程地加速新材料研发 Discovery to Application in the 20th Century Macro-scale Material Performance Strength 1940 1950 1960 1970 1980 2000 2010 Meso-scale Fatigue life Toughness Bird strike on Roliability. Lithium-ion batteries Micro-scale TMC blade Teflon (LS-Dyna) Core-shell electro-catalysts for 101m Velcro fuel cells Nano-scale Crack growth In thin film Titanium production Catalysts for olefin Casting wheel metathesis →☆ 103m (ABAQUS) Polycarbonate Polymer brush Diamond-like thin films For nanovalve 3D Crack growth (Coarse Grain) InAl-Ti GaAs 105m Mesoscale mode Amorphous soft magnets 107m Oxygen reduction Fatigue crack Growth model We need to do better! (DFT) 109m Nano Interface Indentation Aner Gerd Ceder (MIT)information from T.W.Eagar and M.Kng Revew 96(2),42(1995) model Cays降nformaton from R.S对roct时al.and尺Ate鲜 Nanotube pullout (MD) 案例： MIT锂电池， NREL硅/锗半导体等

案例：MIT锂电池、NREL硅/锗半导体等 通过理性设计和高通量计算仿真，替代耗时费力的实验， 跨尺度、全过程地加速新材料研发 新材料研发周期10-20年，投入大、风险高 Computation + Materials

Computation+Materials o。PE0 SPEs non-Li based materials PAN.PVC. uture AMO SPEs a Passive- PEO.PAN Tm02.Z02. PVC.PVDF.AbO:.MOFs Springer PVDF.PMMA. P(VDF-HFP)ete. conduction PMMA. CNIs, P(VDF-HFP) Graphene ete. Handbook PEO&LiPF. SPEs CSEs SPEs@ SPEs ISEs Electrochemical PEOs:LiAsF6 A23 PEO.PAN NASICON. ® PEO6:LiSbFe Solid conduction PVC.PVDE. LISICON. PMMA. Garnet Electrolytes P(VDF-HFP) Perovskite. Energy Sulfide ete. thie-LISICON xLiS-(1-x)PaSs rLiaS-(1-x)AlS rLi2S-(1-r)SiS? AMO CRY Nitride LiPON ISEs PPP 11.Calculations in Li-lon Battery Materials LhoGePSn LiN Gesite:Sn.P MO a-LiN Oxides B-LiN rLi:0-(1-r)Sio2 Michelle D.Johannes,Con T.Lve,Karen Swider-Lyams CRY Garnet xLi2O-(1-r)B:03 LiLaZr2Ou 1 LiHZn(GeOH 12 Ge-site:SL S.P materab because it can be used to caltulate crt- 1.3 ical materlas propertles,such as olectronic and LitAL Ges-(PO La-site:Al.Mg.Fe. oni conducthity,phase stabllity with lithlumin L1.5 ALim￥，Ga无n cs and dopa IAe lustrated herein byth n.3 Feselcte Ti-Site:Pr.Nh Ti-Site Ta.Zr.TL Ge.Sa. ate the effect o时substituting for Hn c第heug 翻 35ummy 326 327 AMO:Amorphous Mater Horiz,2016,3,487. CRY:Crystalline Tha n

Computation + Materials Mater Horiz, 2016, 3, 487