Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials

Authors: Berry, Dominic W., Rubin, Nicholas C., Elnabawy, Ahmed O., Ahlers, Gabriele, DePrince III, A. Eugene, Lee, Joonho, Gogolin, Christian, Babbush, Ryan

Subject Terms: Quantum Physics

Access URL: http://arxiv.org/abs/2312.07654

New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface

Authors: Cao, Ang, Wang, Zhenbin, Li, Hao, Elnabawy, Ahmed O., Nørskov, Jens K.

Source: In Journal of Catalysis August 2021 400:325-331

Structure sensitivity of ammonia electro-oxidation on transition metal surfaces: A first-principles study

Authors: Elnabawy, Ahmed O., Herron, Jeffrey A., Karraker, Sara, Mavrikakis, Manos

Source: In Journal of Catalysis May 2021 397:137-147

Quantum simulation of realistic materials in first quantization using non-local pseudopotentials.

Authors: Berry, Dominic W.¹, dominic.berry@mq.edu.au, Rubin, Nicholas C.², nickrubin@google.com, Elnabawy, Ahmed O.³, Ahlers, Gabriele³, DePrince III, A. Eugene^2,4, Lee, Joonho^2,5, Gogolin, Christian³, Babbush, Ryan², babbush@google.com

Source: NPJ Quantum Information; 12/19/2024, Vol. 10 Issue 1, p1-29, 29p

Facet-controlled Pt–Ir nanocrystals with substantially enhanced activity and durability towards oxygen reduction

Authors: Zhu, Jiawei, Elnabawy, Ahmed O., Lyu, Zhiheng, Xie, Minghao, Murray, Ellen A., Chen, Zitao, Jin, Wanqin, Mavrikakis, Manos, Xia, Younan

Source: In Materials Today May 2020 35:69-77

Platinum and Palladium Monolayer Electrocatalysts for Formic Acid Oxidation

Authors: Liang, Zhixiu, Song, Liang, Elnabawy, Ahmed O., Marinkovic, Nebojsa, Mavrikakis, Manos, Adzic, Radoslav R.

Source: Topics in catalysis. 63(7-8):742-749

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100171825601.0x000001&indx=1&recIds=ETOCvdc_100171825601.0x000001

The Challenge of CO Hydrogenation to Methanol: Fundamental Limitations Imposed by Linear Scaling Relations

Authors: Elnabawy, Ahmed O., Schumann, Julia, Bothra, Pallavi, Cao, Ang, Nørskov, Jens K.

Source: Topics in catalysis. 63(7-8):635-648

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100171825631.0x000001&indx=1&recIds=ETOCvdc_100171825631.0x000001

Decomposition Kinetics of H2O2 on Pd Nanocrystals with Different Shapes and Surface Strains.

Authors: Shi, Yifeng¹ (AUTHOR), Elnabawy, Ahmed O.^2,3 (AUTHOR), Gilroy, Kyle D.⁴ (AUTHOR), Hood, Zachary D.⁵ (AUTHOR), Chen, Ruhui⁵ (AUTHOR), Wang, Chenxiao⁵ (AUTHOR), Mavrikakis, Manos² (AUTHOR) emavrikakis@wisc.edu, Xia, Younan^1,4,5 (AUTHOR) younan.xia@bme.gatech.edu

Source: ChemCatChem. 8/19/2022, Vol. 14 Issue 16, p1-7. 7p.

Subject Terms: *SURFACE strains, *NANOCRYSTALS, *DENSITY functional theory, *HYDROGEN production, *HYDROGEN peroxide

Facile One-Pot Synthesis of Pd@Pt1L Octahedra with Enhanced Activity and Durability toward Oxygen Reduction

Authors: Zhou, Ming, Wang, Helan, Elnabawy, Ahmed O., Hood, Zachary D., Chi, Miaofang, Xiao, Peng, Zhang, Yunhuai, Mavrikakis, Manos, Xia, Younan

Source: Chemistry of materials. 31(4):1370-1380

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632372927&indx=1&recIds=ETOCRN632372927

Decomposition Kinetics of H2O2 on Pd Nanocrystals with Different Shapes and Surface Strains

Authors: Shi, Yifeng, Elnabawy, Ahmed O., Gilroy, Kyle D., Hood, Zachary D., Chen, Ruhui, Wang, Chenxiao, Mavrikakis, Manos, Xia, Younan

Source: ChemCatChem. 14(16)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100161009198.0x000001&indx=1&recIds=ETOCvdc_100161009198.0x000001

Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe

Authors: Elnabawy, Ahmed O., Rangarajan, Srinivas, Mavrikakis, Manos

Source: In Journal of Catalysis August 2015 328:26-35

Erratum to “Structure sensitivity of ammonia electro-oxidation on transition metal surfaces: A first-principles study” [J. Catal. 397 (2021) 137–147]

Authors: Elnabawy, Ahmed O., Herron, Jeffrey A., Karraker, Sara, Mavrikakis, Manos

Source: In Journal of Catalysis November 2023 427

Understanding the Thermal Stability of Palladium—Platinum Core—Shell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory

Authors: Vara, Madeline, Roling, Luke T., Wang, Xue, Elnabawy, Ahmed O., Hood, Zachary D., Chi, Miaofang, Mavrikakis, Manos, Xia, Younan

Source: ACS nano. 11(5):4571-4581

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN611499703&indx=1&recIds=ETOCRN611499703

Bismuthene for highly efficient carbon dioxide electroreduction reaction

Authors: Yang, Fa, Elnabawy, Ahmed O., Schimmenti, Roberto, Song, Ping, Wang, Jiawei, Peng, Zhangquan, Yao, Shuang, Deng, Ruiping, Song, Shuyan, Lin, Yue, Mavrikakis, Manos, Xu, Weilin

Source: Nature communications. 11(1)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100174627082.0x000001&indx=1&recIds=ETOCvdc_100174627082.0x000001

Author Correction: Bismuthene for highly efficient carbon dioxide electroreduction reaction

Authors: Yang, Fa, Elnabawy, Ahmed O., Schimmenti, Roberto, Song, Ping, Wang, Jiawei, Peng, Zhangquan, Yao, Shuang, Deng, Ruiping, Song, Shuyan, Lin, Yue, Mavrikakis, Manos, Xu, Weilin

Source: Nature communications. 11(1)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100174607106.0x000001&indx=1&recIds=ETOCvdc_100174607106.0x000001

Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

Authors: Fateen, Seif-Eddeen K., Khalil, Menna M., Elnabawy, Ahmed O.

Source: In Journal of Advanced Research March 2013 4(2):137-145

(INVITED) ELECTROCATALYSIS FROM FIRST-PRINCIPLES: REACTION MECHANISMS AND IDEAS FOR IMPROVED MATERIALS
Electrochemical Society (235th Meeting)

Authors: Mavrikakis, Manos, Elnabawy, Ahmed O., Herron, Jeff A.

Source: Meeting abstracts. 235(4):2438-2438

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN605717905&indx=1&recIds=ETOCCN605717905

Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium.

Authors: Elnabawy, Ahmed O., Murray, Ellen A., Mavrikakis, Manos

Source: Journal of Physical Chemistry C; 3/10/2022, Vol. 126 Issue 9, p4374-4390, 17p

(Keynote) Theoretical Inspirations from Radoslav Adzic's Electrocatalysis Work
Electrochemical Society (Meeting)

Authors: Mavrikakis, Manos, Elnabawy, Ahmed O., Roling, Luke T., Herron, Jeff A.

Source: Meeting abstracts. 233(5):2164-2164

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN603845388&indx=1&recIds=ETOCCN603845388

Why ZnO is the Support for Cu in Methanol Synthesis? A Systematic Study of the Strong Metal Support Interactions.

Authors: Elnabawy, Ahmed O., Schimmenti, Roberto, Cao, Ang, Nørskov, Jens K.

Source: ACS Sustainable Chemistry & Engineering; 1/31/2022, Vol. 10 Issue 4, p1722-1730, 9p