Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO<sub>2</sub> photoelectrode

Sang Li-Xia; Li Zhi-Kang

doi:10.7498/aps.73.20240026

Abstract

Thermoplasmonics originating from the relaxation process of plasmon resonances in nanostructures can be utilized as an efficient and highly localized heat source in solar-hydrogen conversion, but there have been few researches on the interfacial heat transport properties of photoelectrode with the thermoplasmonics effect in a photoelectrochemical water splitting system. In this work, the effects of temperature, interfacial coupling strength and the addition of graphene layers on the interfacial thermal conductance of Au-TiO₂ electrodes are investigated by the non-equilibrium molecular dynamics simulation, and the variation of interfacial thermal conductance is analyzed by the phonon density of states. The results show that the interfacial thermal conductivity is increased by 78.55% when the temperature increases from 300 to 800 K. This is related to the fact that more low-frequency phonons participate in the interface heat transport, allowing more heat to be transferred to TiO₂ to promote the interface reaction. As the coupling strength of the Au-TiO₂ interface increases, the interfacial thermal conductivity of the electrode increases and then tends to stabilize. The interfacial thermal conductivity can be optimized by increasing the degree of overlap of the phonon state densities of Au and TiO₂. The addition of a single layer of graphene can increase the interfacial thermal conductivity to 98.072 MW⋅m^–2⋅K^–1, but the addition of 2 and 3 layers of graphene can hinder interfacial heat transfer in Au and TiO₂ due to the interaction between the layers of graphene. When adding graphene layer, medium-frequency phonons and high-frequency phonons are stimulated to participate in the interfacial heat transfer, but with the increase of the graphene layers, the number of low-frequency phonons in a range of 0—30 THz decreases, and these low-frequency phonons make the greatest contribution to the interfacial thermal conductivity. The obtained results are useful in regulating the thermal transport properties of the photoelectrode interface, which can provide new insights into and theoretical basis for the design and construction of composite photoelectrodes.

Keywords:

Authors and contacts

Beijing Key Laboratory of Heat Transfer and Energy Conversion, MOE Key Laboratory of Enhanced Heat Transfer and Energy Conservation, Beijing University of Technology, Beijing 100124, China

Corresponding author: Sang Li-Xia, sanglixia@bjut.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 52176174).

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References

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[2]	Czelej K, Colmenares J C, Jabłczyńska K, Ćwieka K, Werner L, Gradoń L 2021 Catal. Today 380 156 Google Scholar
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[18]	Yang L, Wang C Z, Lin S W, Chen T H, Cao Y, Zhang P, Liu X H 2019 J. Phys. Condens. Matter 31 055302 Google Scholar
[19]	于泽沛, 冯妍卉, 冯黛丽, 张欣欣 2020 化工学报 71 1822 Google Scholar Yu Z P, Feng Y H, Feng D L, Zhang X X 2020 CIESC J. 71 1822 Google Scholar
[20]	Zhang Y J, Wang Z Y, Li N, Sun F Y, Hao J P, Wu H J, Zhang H L 2023 Appl. Surf. Sci. 638 158001 Google Scholar
[21]	宗志成, 潘东楷, 邓世琛, 万骁, 杨哩娜, 马登科, 杨诺 2023 物理学报 72 034401 Google Scholar Zong Z C, Pan D K, Deng S C, Wang X, Yang L N, Ma D K, Yang N 2023 Acta Phys. Sin. 72 034401 Google Scholar
[22]	刘东静, 周福, 陈帅阳, 胡志亮 2023 物理学报 72 157901 Google Scholar Liu D J, Zhou F, Chen S Y, Hu Z L 2023 Acta Phys. Sin. 72 157901 Google Scholar
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[36]	Momenzadeh L, Moghtaderi B, Belova I V, Murch G E 2018 Comput. Condens. Matter 17 e00342 Google Scholar
[37]	Chow P K, Cardona Quintero Y, O’Brien P, Hubert Mutin P, Lane M, Ramprasad R, Ramanath G 2013 Appl. Phys. Lett. 102 201605 Google Scholar
[38]	Hatam-Lee S M, Jabbari F, Rajabpour A 2022 Nanoscale Microscale Thermophys. Eng. 26 40 Google Scholar
[39]	Bao W L, Wang Z L, Tang D W 2022 Int. J. Heat Mass Transfer 183 122090 Google Scholar
[40]	Zou H Y, Feng Y H, Qiu L, Zhang X X 2022 Int. J. Heat Mass Transfer 183 122216 Google Scholar
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[44]	Hu M, Sergei S, Pawel K 2007 Appl. Phys. Lett. 91 241910 Google Scholar
[45]	Kan Y J, Hong F, Wei Z Y, Bi K D 2020 Mater. Res. Express 7 095602 Google Scholar
[46]	Wei Z Y, Ni Z H, Bi K D, Chen M H, Chen Y F 2011 Carbon 49 2653 Google Scholar
[47]	Cao H Y, Guo Z X, Xiang H J, Gong X G 2012 Phys. Lett. A 376 525 Google Scholar
[48]	Namsani S, Singh J K 2018 J. Phys. Chem. C 122 2113 Google Scholar
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[50]	Wu X, Han Q 2022 Int. J. Heat Mass Transfer 191 122829 Google Scholar

Cited By

图 1 Au-TiO₂异质结构的原子结构

Figure 1. Atomic structure of Au-TiO₂ heterostructure.

DownLoad: Full-Size Img PowerPoint

图 2 NEMD模拟计算热导率的原理图

Figure 2. Schematic diagram of thermal conductivity calculated by NEMD simulation.

DownLoad: Full-Size Img PowerPoint

图 3 Au-TiO₂结构的界面热导率随系统长度的变化

Figure 3. Variation of interfacial thermal conductivity with system length for Au-TiO₂ structure.

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图 4 300 K下Au-TiO₂界面的温度分布(a)和能量分布(b)

Figure 4. Temperature distribution (a) and energy distribution (b) of Au-TiO₂ interface at 300 K.

DownLoad: Full-Size Img PowerPoint

图 5 不同温度下Au-TiO₂的界面热导率

Figure 5. Interfacial thermal conductivity of Au-TiO₂ at different temperatures.

DownLoad: Full-Size Img PowerPoint

图 6 不同温度下的VDOS　(a) TiO₂; (b) Au

Figure 6. VDOS at different temperatures: (a) TiO₂; (b) Au.

DownLoad: Full-Size Img PowerPoint

图 7 不同耦合强度下Au-TiO₂结构的温度分布(a)和能量分布(b)

Figure 7. Temperature distribution (a) and energy distribution (b) of the Au-TiO₂ structure with different coupling strengths.

DownLoad: Full-Size Img PowerPoint

图 8 不同耦合强度下Au-TiO₂的界面热导率

Figure 8. Interfacial thermal conductivity of Au-TiO₂ at different coupling strengths.

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图 9 不同耦合强度下Au和TiO₂的声子态密度　(a) χ = 1; (b) χ = 1.5; (c) χ = 2; (d) χ = 2.5

Figure 9. Phonon density of states for Au and TiO₂ at different coupling strengths: (a) χ = 1; (b) χ = 1.5; (c) χ = 2; (d) χ = 2.5.

DownLoad: Full-Size Img PowerPoint

图 10 不同石墨烯层数下Au-TiO₂的界面温差及热流量(a)和界面热导率(b)

Figure 10. Interfacial temperature difference and heat flow (a) and interfacial thermal conductivity (b) of Au-TiO₂ with different numbers of graphene layers.

DownLoad: Full-Size Img PowerPoint

图 11 一层(a)、两层(b)、三层(c)石墨烯时界面各组分的声子态密度; (d)不同频率段声子对界面热导率的贡献

Figure 11. Phonon density of states for each component of the interface with (a) one layer, (b) two layers, (c) three layers graphene; (d) contribution of phonons to interfacial thermal conductivity in different frequency bands.

DownLoad: Full-Size Img PowerPoint

表 1 Matsui-Akaogi力场的Buckingham势函数参数^[28]

Table 1. Parameters of the Buckingham potential function for the Matsui-Akaogi force field^[28].

A_ij/(kcal·mol^–1) B_ij/(kcal·mol^–1·Å⁶) ρ_ij/Å

Ti—Ti 717650 121.10 0.155
Ti—O 391050 290.42 0.195
O—O 271720 696.95 0.235

DownLoad: CSV

表 2 L-J势函数参数

Table 2. L-J potential function parameter.

σ/Å ε₀/(kcal·mol^–1)

Ti—Au 2.488 1.62018
O—Au 3.092 0.81932
Ti—C 2.930 0.24029
Au—C 3.455 0.64085
O—C 3.529 0.12158

DownLoad: CSV

[1]	Cavigli L, Milanesi A, Khlebtsov B N, Centi S, Ratto F, Khlebtsov N G, Pini R 2020 J. Colloid Interface Sci. 578 358 Google Scholar
[2]	Czelej K, Colmenares J C, Jabłczyńska K, Ćwieka K, Werner L, Gradoń L 2021 Catal. Today 380 156 Google Scholar
[3]	Nie J L, Schneider J, Sieland F, Zhou L, Xia S W, Bahnemann D W 2018 RSC Adv. 8 25881 Google Scholar
[4]	Kunthakudee N, Puangpetch T, Ramakul P, Serivalsatit K, Hunsom M 2022 Int. J. Hydrogen Energy 47 23570 Google Scholar
[5]	Zhao Y, Sang L X, Wang C 2023 Sol. Energy Mater. Sol. Cells 255 112306 Google Scholar
[6]	Sang L X, Wang C, Zhao Y, Ren Z Y 2023 J. Phys. Chem. C 127 14666 Google Scholar
[7]	Wu K P, Zhang L, Wang D B, Li F Z, Zhang P Z, Sang L W, Liao M Y, Tang K, Ye J D, Gu S L 2022 Sci. Rep. 12 19907 Google Scholar
[8]	Swartz E T, Pohl R O 1989 Rev. Mod. Phys. 61 605 Google Scholar
[9]	Sadasivam S, Waghmare U V, Fisher T S 2015 J. Appl. Phys. 117 134502 Google Scholar
[10]	Wu B Y, Zhou M, Xu D J, Liu J J, Tang R J, Zhang P 2022 Surf. Interfaces 32 102119 Google Scholar
[11]	Meng H, Maruyama S, Xiang R, Yang N 2021 Int. J. Heat Mass Transfer 180 121773 Google Scholar
[12]	Qiu L, Zhu N, Feng Y H, Zhang X X, Wang X T 2020 Int. J. Heat Mass Transfer 152 119565 Google Scholar
[13]	Wu J X, Wen H, Shi H Z, Chen C P, Huang B, Wei Y F, Li M 2019 Superlattices Microstruct. 130 258 Google Scholar
[14]	Lu C C, Li Z H, Li S C, Li Z, Zhang Y Y, Zhao J H, Wei N 2023 Carbon 213 118250 Google Scholar
[15]	Chen G F, Chen J, Wang Z L 2020 Int. J. Thermophys. 41 48 Google Scholar
[16]	Wang B C, Shao W, Cao Q, Cui Z 2022 Int. J. Heat Mass Transfer 191 122850 Google Scholar
[17]	Roodbari M, Abbasi M, Arabha S, Gharedaghi A, Rajabpour A 2022 J. Mol. Liq. 348 118053 Google Scholar
[18]	Yang L, Wang C Z, Lin S W, Chen T H, Cao Y, Zhang P, Liu X H 2019 J. Phys. Condens. Matter 31 055302 Google Scholar
[19]	于泽沛, 冯妍卉, 冯黛丽, 张欣欣 2020 化工学报 71 1822 Google Scholar Yu Z P, Feng Y H, Feng D L, Zhang X X 2020 CIESC J. 71 1822 Google Scholar
[20]	Zhang Y J, Wang Z Y, Li N, Sun F Y, Hao J P, Wu H J, Zhang H L 2023 Appl. Surf. Sci. 638 158001 Google Scholar
[21]	宗志成, 潘东楷, 邓世琛, 万骁, 杨哩娜, 马登科, 杨诺 2023 物理学报 72 034401 Google Scholar Zong Z C, Pan D K, Deng S C, Wang X, Yang L N, Ma D K, Yang N 2023 Acta Phys. Sin. 72 034401 Google Scholar
[22]	刘东静, 周福, 陈帅阳, 胡志亮 2023 物理学报 72 157901 Google Scholar Liu D J, Zhou F, Chen S Y, Hu Z L 2023 Acta Phys. Sin. 72 157901 Google Scholar
[23]	Aksoy M M, AlHosani M, Bayazitoglu Y 2021 Int. J. Thermophys. 42 87 Google Scholar
[24]	Liu Y, Wu W H, Yang S X, Yang P 2022 Surf. Interfaces 28 101640 Google Scholar
[25]	Hong Y, Zhang J C, Zeng X C 2016 Nanoscale 8 19211 Google Scholar
[26]	Matsui M, Akaogi M 1991 Mol. Simul. 6 239 Google Scholar
[27]	Heyhat M M, Abbasi M, Rajabpour A 2021 J. Mol. Liq. 333 115966 Google Scholar
[28]	Ding Z W, Pei Q X, Jiang J W, Huang W X, Zhang Y W 2016 Carbon 96 888 Google Scholar
[29]	Yang N, Luo T F, Esfarjani K, Henry A, Tian Z T, Shiomi J, Chalopin Y, Li B W, Chen G 2015 J. Comput. Theor. Nanosci. 12 168 Google Scholar
[30]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[31]	Zong Z C, Deng S C, Qin Y J, Wan X, Zhan J H, Ma D K, Yang N 2023 Nanoscale 15 16472 Google Scholar
[32]	Huang H, Zhong Y H, Cai B, Wang J F, Liu Z X, Peng Q 2023 Surf. Interfaces 37 102736 Google Scholar
[33]	Liang Z, Hu M 2018 J. Appl. Phys. 123 191101 Google Scholar
[34]	Wu X, Han Q 2021 ACS Appl. Mater. Interfaces 13 32564 Google Scholar
[35]	Mitra D, Howli P, Das B K, Das N S, Chattopadhyay P, Chattopadhyay K K 2020 J. Mol. Liq. 302 112499 Google Scholar
[36]	Momenzadeh L, Moghtaderi B, Belova I V, Murch G E 2018 Comput. Condens. Matter 17 e00342 Google Scholar
[37]	Chow P K, Cardona Quintero Y, O’Brien P, Hubert Mutin P, Lane M, Ramprasad R, Ramanath G 2013 Appl. Phys. Lett. 102 201605 Google Scholar
[38]	Hatam-Lee S M, Jabbari F, Rajabpour A 2022 Nanoscale Microscale Thermophys. Eng. 26 40 Google Scholar
[39]	Bao W L, Wang Z L, Tang D W 2022 Int. J. Heat Mass Transfer 183 122090 Google Scholar
[40]	Zou H Y, Feng Y H, Qiu L, Zhang X X 2022 Int. J. Heat Mass Transfer 183 122216 Google Scholar
[41]	Wilson B A, Nielsen S O, Randrianalisoa J H, Qin Z P 2022 J. Chem. Phys. 157 054703 Google Scholar
[42]	Farahani H, Rajabpour A, Khanaki M, Reyhani A 2018 Comput. Mater. Sci. 142 1 Google Scholar
[43]	安盟, 孙旭辉, 陈东升, 杨诺 2022 物理学报 71 166501 Google Scholar An M, Sun X H, Chen D S, Yang N 2022 Acta Phys. Sin. 71 166501 Google Scholar
[44]	Hu M, Sergei S, Pawel K 2007 Appl. Phys. Lett. 91 241910 Google Scholar
[45]	Kan Y J, Hong F, Wei Z Y, Bi K D 2020 Mater. Res. Express 7 095602 Google Scholar
[46]	Wei Z Y, Ni Z H, Bi K D, Chen M H, Chen Y F 2011 Carbon 49 2653 Google Scholar
[47]	Cao H Y, Guo Z X, Xiang H J, Gong X G 2012 Phys. Lett. A 376 525 Google Scholar
[48]	Namsani S, Singh J K 2018 J. Phys. Chem. C 122 2113 Google Scholar
[49]	Pei Q X, Guo J Y, Suwardi A, Zhang G 2023 J. Phys. Chem. C 127 19796 Google Scholar
[50]	Wu X, Han Q 2022 Int. J. Heat Mass Transfer 191 122829 Google Scholar

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Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO₂ photoelectrode

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Corresponding author: Sang Li-Xia, sanglixia@bjut.edu.cn

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	A_ij/(kcal·mol^–1)	B_ij/(kcal·mol^–1·Å⁶)	ρ_ij/Å
Ti—Ti	717650	121.10	0.155
Ti—O	391050	290.42	0.195
O—O	271720	696.95	0.235

	σ/Å	ε₀/(kcal·mol^–1)
Ti—Au	2.488	1.62018
O—Au	3.092	0.81932
Ti—C	2.930	0.24029
Au—C	3.455	0.64085
O—C	3.529	0.12158

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留言板

Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO2 photoelectrode

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Authors and contacts

Corresponding author: Sang Li-Xia, sanglixia@bjut.edu.cn

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Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO₂ photoelectrode