Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor

Article

Mao, Mao, Tang, Cheng, He, Tianwei, Wijethunge, Dimuthu, Yan, Cheng, Zhu, Zhonghua and Du, Aijun. 2020. "Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor." Nanoscale. 12 (10), pp. 6188-6194. https://doi.org/10.1039/C9NR09529B
Article Title

Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor

ERA Journal ID41997
Article CategoryArticle
AuthorsMao, Mao, Tang, Cheng, He, Tianwei, Wijethunge, Dimuthu, Yan, Cheng, Zhu, Zhonghua and Du, Aijun
Journal TitleNanoscale
Journal Citation12 (10), pp. 6188-6194
Number of Pages7
Year2020
PublisherThe Royal Society of Chemistry
Place of PublicationUnited Kingdom
ISSN2040-3364
2040-3372
Digital Object Identifier (DOI)https://doi.org/10.1039/C9NR09529B
Web Address (URL)https://pubs.rsc.org/en/content/articlelanding/2020/nr/c9nr09529b/unauth
Abstract

Electrocatalytic reduction is considered to be a promising way for the green and sustainable conversion of CO2 into fuels and chemicals. Transition metals, copper particularly, are the most popular catalysts for this process and a wide range of reduced carbon compounds can be obtained. In previous studies, the binding energies of *CO and *OH were adopted as descriptors to screen out the best catalyst. However, this approach is not effective for those catalysts that have a weak interaction with CO molecules. Herein, we present a theoretical work by using the d-band centre as a descriptor to predict the best catalyst for CO2 reduction to CH4 based on newly synthesized metal organic frameworks, namely porous M3 (HITP)2 (HITP, 2,3,6,7,10,11-hexaiminotriphenylene) two-dimensional metal organic frameworks (MN4-MOFs). The limiting potentials of MN4-MOFs (M = Ti to Cu) for CO2 reduction, determined by the formation energy of *OCHOH and *OCH2OH species, are closely correlated with the d-band centre from the TiN4-MOF to CuN4-MOF. Among the eight catalysts examined, the FeN4-MOF turns out to be the most active one for the selective conversion of CO2 to CH4 with an ultralow limiting potential of only −0.41 V, which is comparable or even lower than that of other reported CO2 reduction catalysts.

KeywordsComputational screening
Contains Sensitive ContentDoes not contain sensitive content
ANZSRC Field of Research 2020401807. Nanomaterials
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Byline AffiliationsQueensland University of Technology
School of Engineering
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Orientated growth of copper-based MOF for acetylene storage
Wang, Zhanke, Ge, Lei, Li, Mengran, Lin, Rijia, Wang, Hao and Zhu, Zhonghua. 2019. "Orientated growth of copper-based MOF for acetylene storage." Chemical Engineering Journal. 357, pp. 320-327. https://doi.org/10.1016/j.cej.2018.09.148
Cracking behavior and mechanism of gibbsite crystallites during calcination
Zhang, Jinxuan, Ge, Lei, Chen, Zhi-Gang, Boom, Eric and Zhu, Zhonghua. 2019. "Cracking behavior and mechanism of gibbsite crystallites during calcination." Crystal Research and Technology: journal of experimental and industrial crystallography. 54 (1), pp. 1-7. https://doi.org/10.1002/crat.201800201
Defect-induced Pt-Co-Se coordinated sites with highly asymmetrical electronic distribution for boosting oxygen-involving electrocatalysis
Zhuang, Linzhou, Jia, Yi, Liu, Hongli, Wang, Xing, Hocking, Rosalie K., Liu, Hongwei, Chen, Jun, Ge, Lei, Zhang, Longzhou, Li, Mengran, Dong, Chung-Li, Huang, Yu-cheng, Chen, Shaohua, Yang, Dongjiang, Zhu, Zhonghua and Yao, Xiangdong. 2019. "Defect-induced Pt-Co-Se coordinated sites with highly asymmetrical electronic distribution for boosting oxygen-involving electrocatalysis." Advanced Materials. 31 (4), pp. 1-10. https://doi.org/10.1002/adma.201805581
Effect of rheological properties of mesophase pitch and coal mixtures on pore development in activated carbon discs with high compressive strength
Gao, Shuai, Villacorta, Byron S., Ge, Lei, Steel, Karen, Rufford, Thomas E. and Zhu, Zhonghua. 2018. "Effect of rheological properties of mesophase pitch and coal mixtures on pore development in activated carbon discs with high compressive strength." Fuel Processing Technology. 177, pp. 219-227. https://doi.org/10.1016/j.fuproc.2018.04.032
High efficient nanostructured PbSe0. 5Te0. 5 exhibiting broad figure-of-merit plateau
Nandihalli, Nandihalli, Wijethunge, Dimuthu, Kim, Kyomin, Kim, Jiyong and Gayner, Chhatrasal. 2019. "High efficient nanostructured PbSe0. 5Te0. 5 exhibiting broad figure-of-merit plateau." Journal of Alloys and Compounds. 785, pp. 862-870. https://doi.org/10.1016/j.jallcom.2019.01.105
Multi-biofunctional properties of three species of cicada wings and biomimetic fabrication of nanopatterned titanium pillars
Shahali, Hesam, Hasan, Jafar, Mathew, Asha, Wang, Hongxia, Yan, Cheng, Tesfamichael, Tuquabo, Yarlagadda, Prasad K. D. V. and Murray, P.. 2019. "Multi-biofunctional properties of three species of cicada wings and biomimetic fabrication of nanopatterned titanium pillars." Journal of Materials Chemistry B. 7 (8), pp. 1300-1310. https://doi.org/10.1039/c8tb03295e
Bacteria Death and Osteoblast Metabolic Activity Correlated to Hydrothermally Synthesised TiO2 Surface Properties
Jaggessar, Alka, Mathew, Asha, Tesfamichael, Tuquabo, Wang, Hongxia, Yan, Cheng and Yarlagadda, Prasad KDV. 2019. "Bacteria Death and Osteoblast Metabolic Activity Correlated to Hydrothermally Synthesised TiO2 Surface Properties ." Molecules. 24 (7). https://doi.org/10.3390/molecules24071201
Evaluation of Particle Beam Lithography for Fabrication of Metallic Nano-structures
Shahali, Hesam, Hasan, Jafar, Wang, Hongxia, Tesfamichael, Tuquabo, Yan, Cheng and Yarlagadda, Prasad K.D.V.. 2019. "Evaluation of Particle Beam Lithography for Fabrication of Metallic Nano-structures ." 14th Global Congress on Manufacturing and Management (GCMM 2018). Brisbane, Australia 05 - 07 Dec 2018 Netherlands. Elsevier. https://doi.org/10.1016/j.promfg.2019.02.038
Experimental and numerical investigation of the toughening mechanisms in bioinspired composites prepared by freeze casting
Liu, Jingyu, Bai, Ruixiang, Lei, Zhenkun, Xu, Chun, Ye, Qingsong, Martens, Wayde, Yarlagadda, Prasad KDV and Yan, Cheng. 2019. "Experimental and numerical investigation of the toughening mechanisms in bioinspired composites prepared by freeze casting ." Composites Science and Technology. 182. https://doi.org/10.1016/j.compscitech.2019.107768
Investigation of mechanical properties and morphology of hydrothermally manufactured titanium dioxide nanostructured surfaces
Jaggessar, Alka, Tesfamichael, Tuquabo, Wang, Hongxia, Yan, Cheng and Yarlagadda, Prasad K.D.V.. 2019. "Investigation of mechanical properties and morphology of hydrothermally manufactured titanium dioxide nanostructured surfaces ." 14th Global Congress on Manufacturing and Management (GCMM 2018). Brisbane, Australia 05 - 07 Dec 2018 Netherlands. Elsevier. https://doi.org/10.1016/j.promfg.2019.02.052
Enhanced anti-fouling property in membrane distillation by pore channel surface modification
Qiu, Haoran, Peng, Yuelian, Ge, Lei, Villacorta Hernandez, Byron and Zhu, Zhonghua. 2018. "Enhanced anti-fouling property in membrane distillation by pore channel surface modification." Applied Surface Science. 443, pp. 217-226. https://doi.org/10.1016/j.apsusc.2018.03.004
Metal organic frameworks based mixed matrix membrane: An overview on filler/polymer interface
Lin, Rijia, Villacorta Hernandez, Byron, Ge, Lei and Zhu, Zhonghua. 2018. "Metal organic frameworks based mixed matrix membrane: An overview on filler/polymer interface." Journal of Materials Chemistry A. 6 (2), pp. 293-312. https://doi.org/10.1039/C7TA07294E
Thermoelectric properties of Ni0. 05Mo3Sb5. 4Te1. 6 composites with NiSb nanocoating
Nandihalli, Nandihalli, Robert, Liang, Wijethunge, Dimuthu, Zhou, Norman and Kleinke, Holger. 2018. "Thermoelectric properties of Ni0. 05Mo3Sb5. 4Te1. 6 composites with NiSb nanocoating." AIP Advances. 8. https://doi.org/10.1063/1.5038675
New evaluation parameter for wearable thermoelectric generators
Wijethunge, Dimuthu and Kim, Woochul. 2018. "New evaluation parameter for wearable thermoelectric generators ." Journal of Applied Physics. 123 (14). https://doi.org/10.1063/1.5018762
Simplified human thermoregulatory model for designing wearable thermoelectric devices
Wijethunge, Dimuthu, Kim, Donggyu and Kim, Woochul. 2018. "Simplified human thermoregulatory model for designing wearable thermoelectric devices." Journal of Physics D: Applied Physics. 51. https://doi.org/10.1088/1361-6463/aaa17e
Mechanical, bactericidal and osteogenic behaviours of hydrothermally synthesised TiO2 nanowire arrays
Jaggessar, Alka, Mathew, Asha, Wang, Hongxia, Tesfamichael, Tuquabo, Yan, Cheng and Yarlagadda, Prasad KDV. 2018. "Mechanical, bactericidal and osteogenic behaviours of hydrothermally synthesised TiO2 nanowire arrays ." Journal of The Mechanical Behavior of Biomedical Materials. 80, pp. 311-319. https://doi.org/10.1016/j.jmbbm.2018.02.011
Activated carbon derived from bio-waste hemp hurd and retted hemp hurd for CO2 adsorption
Liu, Shan, Ge, Lei, Gao, Shuai, Zhuang, Linzhou, Zhu, Zhonghua and Wang, Hao. 2017. "Activated carbon derived from bio-waste hemp hurd and retted hemp hurd for CO2 adsorption." Composites Communications. 5, pp. 27-30. https://doi.org/10.1016/j.coco.2017.06.002
Effect of sonication and hydrogen peroxide oxidation of carbon nanotube modifiers on the microstructure of pitch-derived activated carbon foam discs
Gao, Shuai, Villacorta, Byron S., Ge, Lei, Rufford, Thomas E. and Zhu, Zhonghua. 2017. "Effect of sonication and hydrogen peroxide oxidation of carbon nanotube modifiers on the microstructure of pitch-derived activated carbon foam discs." Carbon. 124, pp. 142-151. https://doi.org/10.1016/j.carbon.2017.08.036
Effect of hydrogen peroxide oxidation of carbon nanotube additives on the microstructure of pitch-derived activated carbon foam
Villacorta, Byron, Gao, Shuai, Ge, Lei and Zhu, Zhonghua. 2016. "Effect of hydrogen peroxide oxidation of carbon nanotube additives on the microstructure of pitch-derived activated carbon foam." 23rd American Biennial Conference on Carbon (Carbon'97) 2016. Pennsylvania, United States 10 - 15 Jul 2016
Functionalization of carbon nanotubes for catalytic applications
Wang, Li, Ge, Lei, Rufford, Thomas and Zhu, Zhonghua. 2015. "Functionalization of carbon nanotubes for catalytic applications." Chen, Ying (Ian) (ed.) Nanotubes and nanosheets: functionalization and applications of boron nitride and Other nanomaterials. Boca Raton, FL, United States. CRC Press. pp. 409-440
The preparation of activated carbon discs from tar pitch and coal powder for adsorption of CO 2, CH 4 and N 2
Gao, Shuai, Ge, Lei, Rufford, Thomas E. and Zhu, Zhonghua. 2017. "The preparation of activated carbon discs from tar pitch and coal powder for adsorption of CO 2, CH 4 and N 2." Microporous and Mesoporous Materials. 238, pp. 19-26. https://doi.org/10.1016/j.micromeso.2016.08.004
Surface-etched halloysite nanotubes in mixed matrix membranes for efficient gas separation
Ge, Lei, Lin, Rijia, Wang, Li, Rufford, Thomas E., Villacorta, Byron, Liu, Shaomin, Liu, Lian X. and Zhu, Zhonghua. 2017. "Surface-etched halloysite nanotubes in mixed matrix membranes for efficient gas separation." Separation and Purification Technology. 173, pp. 63-71. https://doi.org/10.1016/j.seppur.2016.09.015
Ultrathin iron-cobalt oxides nanosheets with abundant oxygen vacancies for oxygen evolution reaction
Zhuang, Linzhou, Ge, Lei, Yang, Yisu, Li, Mengran, Jia, Yi, Yao, Xiangdong and Zhu, Zhonghua. 2017. "Ultrathin iron-cobalt oxides nanosheets with abundant oxygen vacancies for oxygen evolution reaction." Advanced Materials. 29 (17), p. 1606793. https://doi.org/10.1002/adma.201606793
Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes
Sitinamaluwa, Hansinee, Wang, Mingchao, Will, Geoffrey, Senadeera, Wijitha, Ling, Ming, Zhang, Shanqing and Yan, Cheng. 2015. "Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes." 9th International Mesostructured Materials Symposium (IMMS-9). Brisbane, Australia 17 - 20 Aug 2015 Brisbane, Australia.
Structural transformations and mechanics of amorphous silicon anodes during initial lithian-delithiation cycle
Sitinamaluwa, Hansinee, Wang, Mingchao, Will, Geoffrey, Senadeera, Wijitha, Zhang, Shanqing and Yan, Cheng. 2016. "Structural transformations and mechanics of amorphous silicon anodes during initial lithian-delithiation cycle." Energy Future Conference 2016. Sydney, Australia 04 - 06 Jul 2016 Brisbane, Australia.
A new cathode for solid oxide fuel cells capable of in situ electrochemical regeneration
Zhou, Wei, Shao, Zongping, Liang, Fengli, Chen, Zhi-Gang, Zhu, Zhonghua, Jin, Wanqin and Xu, Nanping. 2011. "A new cathode for solid oxide fuel cells capable of in situ electrochemical regeneration." Journal of Materials Chemistry. 21 (39), pp. 15343-15351. https://doi.org/10.1039/c1jm12660a
Novel B-site ordered double perovskite Ba2Bi 0.1Sc0.2Co1.7O6-x for highly efficient oxygen reduction reaction
Zhou, Wei, Sunarso, Jaka, Chen, Zhi Gang, Ge, Lei, Motuzas, Julius, Zou, Jin, Wang, Guoxiong, Julbe, Anne and Zhu, Zhonghua. 2011. "Novel B-site ordered double perovskite Ba2Bi 0.1Sc0.2Co1.7O6-x for highly efficient oxygen reduction reaction." Energy and Environmental Science. 4 (3), pp. 872-875. https://doi.org/10.1039/c0ee00451k
Facile synthesis of nitrogen doped reduced graphene oxide as a superior metal-free catalyst for oxidation
Sun, Hongqi, Wang, Yuxian, Liu, Shizhen, Ge, Lei, Wang, Li, Zhu, Zhonghua and Wang, Shaobin. 2013. "Facile synthesis of nitrogen doped reduced graphene oxide as a superior metal-free catalyst for oxidation." Chemical Communications. 49 (85), pp. 9914-9916. https://doi.org/10.1039/C3CC43401J
In situ synthesis of zeolitic imidazolate frameworks/carbon nanotube composites with enhanced CO2 adsorption
Yang, Ying, Ge, Lei, Rudolph, Victor and Zhu, Zhonghua. 2014. "In situ synthesis of zeolitic imidazolate frameworks/carbon nanotube composites with enhanced CO2 adsorption." Dalton Transactions: an international journal of inorganic chemistry. 43 (19), pp. 7028-7036. https://doi.org/10.1039/c3dt53191k
Mixed matrix membranes with strengthened MOFs/polymer interfacial interaction and improved membrane performance
Lin, Rijia, Ge, Lei, Hou, Lei, Strounina, Ekaterina, Rudolph, Victor and Zhu, Zhonghua. 2014. "Mixed matrix membranes with strengthened MOFs/polymer interfacial interaction and improved membrane performance." ACS Applied Materials and Interfaces. 6 (8), pp. 5609-5618. https://doi.org/10.1021/am500081e
Evaluation and optimization of Bi1−xSrxFeO3−δ perovskites as cathodes of solid oxide fuel cells
Niu, Yingjie, Sunarso, Jaka, Zhou, Wei, Liang, Fengli, Ge, Lei, Zhu, Zhonghua and Shao, Zongping. 2011. "Evaluation and optimization of Bi1−xSrxFeO3−δ perovskites as cathodes of solid oxide fuel cells." International Journal of Hydrogen Energy. 36 (4), pp. 3179-3186. https://doi.org/10.1016/j.ijhydene.2010.11.109
Deactivation and regeneration of oxygen reduction reactivity on double perovskite Ba2Bi0.1Sc0.2Co1.7O6−x cathode for intermediate-temperature solid oxide fuel cells
Zhou, Wei, Sunarso, Jaka, Motuzas, Julius, Liang, Fengli, Chen, Zhigang, Ge, Lei, Liu, Shaomin, Julbe, Anne and Zhu, Zhonghua. 2011. "Deactivation and regeneration of oxygen reduction reactivity on double perovskite Ba2Bi0.1Sc0.2Co1.7O6−x cathode for intermediate-temperature solid oxide fuel cells." Chemistry of Materials. 23 (6), pp. 1618-1624. https://doi.org/10.1021/cm103534x
Study on the controllable scale-up growth of vertically-aligned carbon nanotube arrays
Ge, Lei, Chen, Jiuling, Chen, Jun, Zhu, Zhonghua and Rudolph, Victor. 2012. "Study on the controllable scale-up growth of vertically-aligned carbon nanotube arrays." Journal of Nanoscience and Nanotechnology. 12 (3), pp. 2722-2732. https://doi.org/10.1166/jnn.2012.5726
A comparison study of catalytic oxidation and acid oxidation to prepare carbon nanotubes for filling with Ru nanoparticles
Wang, Li, Ge, Lei, Rufford, Thomas E., Chen, Jiuling, Zhou, Wei, Zhu, Zhonghua and Rudolph, Victor. 2011. "A comparison study of catalytic oxidation and acid oxidation to prepare carbon nanotubes for filling with Ru nanoparticles." Carbon. 49 (6), pp. 2022-2032. https://doi.org/10.1016/j.carbon.2011.01.028
Investigation of gas permeability in carbon nanotube (CNT)− polymer matrix membranes via modifying CNTs with functional groups/metals and controlling modification location
Ge, Lei, Zhu, Zhonghua, Li, Feng, Liu, Shaomin, Wang, Li, Tang, Xuegang and Rudolph, Victor. 2011. "Investigation of gas permeability in carbon nanotube (CNT)− polymer matrix membranes via modifying CNTs with functional groups/metals and controlling modification location." The Journal of Physical Chemistry C: Energy, Materials, and Catalysis. 115 (14), pp. 6661-6670. https://doi.org/10.1021/jp1120965
Enhanced gas permeability by fabricating functionalized multi-walled carbon nanotubes and polyethersulfone nanocomposite membrane
Ge, Lei, Zhu, Zhonghua and Rudolph, Victor. 2011. "Enhanced gas permeability by fabricating functionalized multi-walled carbon nanotubes and polyethersulfone nanocomposite membrane." Separation and Purification Technology. 78 (1), pp. 76-82. https://doi.org/10.1016/j.seppur.2011.01.024
Halloysite-nanotube-supported ru nanoparticles for ammonia catalytic decomposition to produce COx-Free hydrogen
Wang, Li, Chen, Jiuling, Ge, Lei, Zhu, Zhonghua and Rudolph, Victor. 2011. "Halloysite-nanotube-supported ru nanoparticles for ammonia catalytic decomposition to produce COx-Free hydrogen." Energy and Fuels. 25 (8), pp. 3408-3416. https://doi.org/10.1021/ef200719v
Vertically-aligned carbon nanotube membranes for hydrogen separation
Ge, Lei, Wang, Li, Du, Aijun, Hou, Meng, Rudolph, Victor and Zhu, Zhonghua. 2012. "Vertically-aligned carbon nanotube membranes for hydrogen separation." RSC Advances: an international journal to further the chemical sciences. 2 (12), pp. 5329-5336. https://doi.org/10.1039/c2ra00031h
Enhanced hydrogen separation by vertically-aligned carbon nanotube membranes with zeolite imidazolate frameworks as a selective layer
Ge, Lei, Du, Aijun, Hou, Meng, Rudolph, Victor and Zhu, Zhonghua. 2012. "Enhanced hydrogen separation by vertically-aligned carbon nanotube membranes with zeolite imidazolate frameworks as a selective layer." RSC Advances: an international journal to further the chemical sciences. 2 (31), pp. 11793-11800. https://doi.org/10.1039/c2ra21460a
Porous polyethersulfone-supported zeolitic imidazolate framework membranes for hydrogen separation
Ge, Lei, Zhou, Wei, Du, Aijun and Zhu, Zhonghua. 2012. "Porous polyethersulfone-supported zeolitic imidazolate framework membranes for hydrogen separation." The Journal of Physical Chemistry C: Energy, Materials, and Catalysis. 116 (24), pp. 13264-13270. https://doi.org/10.1021/jp3035105
The preparation, structures, and properties of poly (vinylidene fluoride)/multiwall carbon nanotubes nanocomposites
Tang, Xue‐Gang, Hou, Meng, Ge, Lei, Zou, Jin, Truss, Rowan, Yang, Wei, Yang, Ming‐Bo, Zhu, Zhong-Hua and Bao, Rui‐Ying. 2012. "The preparation, structures, and properties of poly (vinylidene fluoride)/multiwall carbon nanotubes nanocomposites." Journal of Applied Polymer Science. 125 (S1), pp. E592-E600. https://doi.org/10.1002/app.36671
Amorphous iron oxide decorated 3D heterostructured electrode for highly efficient oxygen reduction
Zhou, Wei, Ge, Lei, Chen, Zhi-Gang, Liang, Fengli, Xu, Hong-Yi, Motuzas, Julius, Julbe, Anne and Zhu, Zhonghua. 2011. "Amorphous iron oxide decorated 3D heterostructured electrode for highly efficient oxygen reduction." Chemistry of Materials. 23 (18), pp. 4193-4198. https://doi.org/10.1021/cm201439d
Mixed matrix membranes incorporated with size-reduced Cu-BTC for improved gas separation
Ge, Lei, Zhou, Wei, Rudolph, Victor and Zhu, Zhonghua. 2013. "Mixed matrix membranes incorporated with size-reduced Cu-BTC for improved gas separation." Journal of Materials Chemistry A. 1 (21), pp. 6350-6358. https://doi.org/10.1039/c3ta11131h
Difference in the cooperative interaction between carbon nanotubes and Ru particles loaded on their internal/external surface
Wang, Li, Chen, Jiuling, Ge, Lei, Rudolph, Victor and Zhu, Zhonghua. 2013. "Difference in the cooperative interaction between carbon nanotubes and Ru particles loaded on their internal/external surface." RSC Advances: an international journal to further the chemical sciences. 3 (31), pp. 12641-12647. https://doi.org/10.1039/c3ra41208c
Halloysite nanotube supported Ru nanocatalysts synthesized by the inclusion of preformed Ru nanoparticles for preferential oxidation of CO in H2-rich atmosphere
Wang, Li, Chen, Jiuling, Ge, Lei, Rudolph, Victor and Zhu, Zhonghua. 2013. "Halloysite nanotube supported Ru nanocatalysts synthesized by the inclusion of preformed Ru nanoparticles for preferential oxidation of CO in H2-rich atmosphere." The Journal of Physical Chemistry C: Energy, Materials, and Catalysis. 117 (8), pp. 4141-4151. https://doi.org/10.1021/jp312491m
Hierarchically structured metal–organic framework/vertically-aligned carbon nanotubes hybrids for CO 2 capture
Ge, Lei, Wang, Li, Rudolph, Victor and Zhu, Zhonghua. 2013. "Hierarchically structured metal–organic framework/vertically-aligned carbon nanotubes hybrids for CO 2 capture." RSC Advances: an international journal to further the chemical sciences. 3 (47), pp. 25360-25366. https://doi.org/10.1039/c3ra44250k
High activity electrocatalysts from metal–organic framework-carbon nanotube templates for the oxygen reduction reaction
Ge, Lei, Yang, Ying, Wang, Li, Zhou, Wei, De Marco, Roland, Chen, Zhigang, Zou, Jin and Zhu, Zhonghua. 2015. "High activity electrocatalysts from metal–organic framework-carbon nanotube templates for the oxygen reduction reaction." Carbon. 82 (C), pp. 417-424. https://doi.org/10.1016/j.carbon.2014.10.085
An experimental and simulation study of binary adsorption in metal–organic frameworks
Yang, Ying, Sitprasert, Chatcharin, Rufford, Thomas E., Ge, Lei, Shukla, Pradeep, Wang, Shaobin, Rudolph, Victor and Zhu, Zhonghua. 2015. "An experimental and simulation study of binary adsorption in metal–organic frameworks." Separation and Purification Technology. 146, pp. 136-142. https://doi.org/10.1016/j.seppur.2015.03.041
Mixed-matrix membranes with metal–organic framework-decorated CNT fillers for efficient CO2 separation
Lin, Rijia, Ge, Lei, Liu, Shaomin, Rudolph, Victor and Zhu, Zhonghua. 2015. "Mixed-matrix membranes with metal–organic framework-decorated CNT fillers for efficient CO2 separation." ACS Applied Materials and Interfaces. 7 (27), pp. 14750-14757. https://doi.org/10.1021/acsami.5b02680
Synthesis and characterization of three amino-functionalized metal–organic frameworks based on the 2-aminoterephthalic ligand
Yang, Ying, Lin, Rijia, Ge, Lei, Hou, Lei, Bernhardt, Paul, Rufford, Thomas E., Wang, Shaobin, Rudolph, Victor, Wang, Yaoyu and Zhu, Zhonghua. 2015. "Synthesis and characterization of three amino-functionalized metal–organic frameworks based on the 2-aminoterephthalic ligand." Dalton Transactions: an international journal of inorganic chemistry. 44 (17), pp. 8190-8197. https://doi.org/10.1039/C4DT03927K
Propylene/propane selective mixed matrix membranes with grape-branched MOF/CNT filler
Lin, Rijia, Ge, Lei, Diao, Hui, Rudolph, Victor and Zhu, Zhonghua. 2016. "Propylene/propane selective mixed matrix membranes with grape-branched MOF/CNT filler." Journal of Materials Chemistry A. 4 (16), pp. 6084-6090. https://doi.org/10.1039/c5ta10553f
Ionic liquids as the MOFs/polymer interfacial binder for efficient membrane separation
Lin, Rijia, Ge, Lei, Diao, Hui, Rudolph, Victor and Zhu, Zhonghua. 2016. "Ionic liquids as the MOFs/polymer interfacial binder for efficient membrane separation." ACS Applied Materials and Interfaces. 8 (46), pp. 32041-32049. https://doi.org/10.1021/acsami.6b11074
Amphiphobic PVDF composite membranes for anti-fouling direct contact membrane distillation
Lu, Xuemei, Peng, Yuelian, Ge, Lei, Lin, Rijia, Zhu, Zhonghua and Liu, Shaomin. 2016. "Amphiphobic PVDF composite membranes for anti-fouling direct contact membrane distillation." Journal of Membrane Science. 505, pp. 61-69. https://doi.org/10.1016/j.memsci.2015.12.042
Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries
Sitinamaluwa, Hansinee, Zhang, Shanqing, Senadeera, Wijitha, Will, Geoffrey and Yan, Cheng. 2016. "Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries." Materials Technology: Advanced Performance Materials. 31 (14), pp. 872-883. https://doi.org/10.1080/10667857.2015.1104824
Strained graphitic carbon nitride for hydrogen purification
de Silva, S. W., Du, A., Senadeera, W. and Gu, Y.. 2017. "Strained graphitic carbon nitride for hydrogen purification." Journal of Membrane Science. 528, pp. 201-205. https://doi.org/10.1016/j.memsci.2017.01.034
Lithium concentration dependent structure and mechanics of amorphous silicon
Sitinamaluwa, H. S., Wang, M. C., Will, G, Senadeera, W., Zhang, S. and Yan, C.. 2016. "Lithium concentration dependent structure and mechanics of amorphous silicon." Journal of Applied Physics. 119 (24), pp. 1-6. https://doi.org/10.1063/1.4954683
Neutral and charged boron-doped fullerenes for CO2 adsorption
de Silva, Suchitra W., Du, Aijun, Senadeera, Wijitha and Gu, YuanTong. 2014. "Neutral and charged boron-doped fullerenes for CO2 adsorption." Beilstein Journal of Nanotechnology. 5, pp. 413-418. https://doi.org/10.3762/bjnano.5.49
More than half reduction in price per watt of thermoelectric device without increasing the thermoelectric figure of merit of materials
Hwang, Junphil, Kim, Hoon, Wijethunge, Dimuthu, Nandihalli, Nagaraj, Eom, Yoomin, Park, Hwanjoo, Kim, Jungwon and Kim, Woochul. 2017. "More than half reduction in price per watt of thermoelectric device without increasing the thermoelectric figure of merit of materials." Applied Energy. 205, pp. 1459-1466. https://doi.org/10.1016/j.apenergy.2017.09.080
Mat-like flexible thermoelectric system based on rigid inorganic bulk materials
Park, Hwanjoo, Kim, Donggyu, Eom, Yoomin, Wijethunge, Dimuthu, Hwang, Junphil, Kim, Hoon and Kim, Woochul. 2017. "Mat-like flexible thermoelectric system based on rigid inorganic bulk materials." Journal of Physics D: Applied Physics. 50. https://doi.org/10.1088/1361-6463/aa94f7
Flexible thermoelectric power generation system based on rigid inorganic bulk materials
Eom, Yoomin, Wijethunge, Dimuthu, Park, Hwanjoo, Park, Sang Hyun and Kim, Woochul. 2017. "Flexible thermoelectric power generation system based on rigid inorganic bulk materials." Applied Energy. 206, pp. 649-656. https://doi.org/10.1016/j.apenergy.2017.08.231
Estimating life cycle cost for a product family design: The challenges
Suteja, T. J., Karim, A., Yarlagadda, P. K. D. V. and Yan, C.. 2017. "Estimating life cycle cost for a product family design: The challenges." 1st International Conference on Informatics, Technology and Engineering (INCITE 2017). Indonesia 24 - 25 Aug 2017 United Kingdom. https://doi.org/10.1088/1757-899X/273/1/012026
Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications
Njuguna, Michael K., Galpaya, Dilini, Yan, Cheng, Colwell, Colwell, Will, Geoffrey, Hu, Ning, Yarlagadda, Prasad and Bell, John M.. 2015. "Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications." Journal of Nanoscience and Nanotechnology. 15 (9), pp. 6957-6964. https://doi.org/10.1166/jnn.2015.10514
Tensile properties of Si nanowires with faulted stacking layers
Zhan, Haifei, Gu, Yuantong, Yan, Cheng and Yarlagadda, Prasad K. D. V.. 2014. "Tensile properties of Si nanowires with faulted stacking layers." Science of Advanced Materials. 6 (7), pp. 1489-1492. https://doi.org/10.1166/sam.2014.1800
An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development
The, Jaya Suteja, Yarlagadda, Prasad K. D. V., Karim, Azharul and Yan, Cheng. 2014. "An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development." 3rd International Conference on Materials and Products Manufacturing Technology (ICMPMT 2013). China 25 - 26 Sep 2013 Scientific.Net. https://doi.org/10.4028/www.scientific.net/AMR.834-836.1927
Bending properties of Ag nanowires with pre-existing surface defects
Zhan, H. F., Gu, Y. T., Yan, C. and Yarlagadda, P. K. D. V.. 2014. "Bending properties of Ag nanowires with pre-existing surface defects." Computational Materials Science. 81, pp. 45-51. https://doi.org/10.1016/j.commatsci.2013.05.032