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1. Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory

   https://doi.org/10.1063/5.0243086  

   Yang, Yuzhuo; Zhang, Yuzhe; Yang, Yang; Xu, Xi (December 2024, The Journal of Chemical Physics)

   Proton transfer plays a crucial role in various chemical and biological processes. A major theoretical challenge in simulating proton transfer arises from the quantum nature of the proton. The constrained nuclear-electronic orbital (CNEO) framework was recently developed to efficiently and accurately account for nuclear quantum effects, particularly quantum nuclear delocalization effects, in quantum chemistry calculations and molecular dynamics simulations. In this paper, we systematically investigate challenging proton transfer modes in a series of shared-proton systems using CNEO density functional theory (CNEO-DFT), focusing on evaluating existing electron–proton correlation functionals. Our results show that CNEO-DFT accurately describes proton transfer vibrational modes and significantly outperforms conventional DFT. The inclusion of the epc17-2 electron–proton correlation functional in CNEO-DFT produces similar performance to that without electron–proton correlations, while the epc17-1 functional yields less accurate results, comparable with conventional DFT. These findings hold true for both asymmetrical and symmetrical shared-proton systems. Therefore, until a more accurate electron–proton correlation functional is developed, we currently recommend performing vibrational spectrum calculations using CNEO-DFT without electron–proton correlation functionals. 

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2. Ultra-thin proton conducting carrier layers for scalable integration of atomically thin 2D materials with proton exchange polymers for next-generation PEMs

   https://doi.org/10.1039/d3nr05202h  

   Moehring, Nicole K; Naclerio, Andrew E; Chaturvedi, Pavan; Knight, Thomas; Kidambi, Piran R (April 2024, Nanoscale)

   Scalable approaches for synthesis and integration of proton selective atomically thin 2D materials with proton conducting polymers can enable next-generation proton exchange membranes with minimal crossover while retaining adequate proton conductance. 

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3. Cooperative origin of proton pair diffusivity in yttrium substituted barium zirconate

   https://doi.org/10.1038/s42005-020-00464-5  

   Du, Peng; Chen, Qianli; Fan, Zhijun; Pan, Huizhu; Haibach, Frederick G.; Gomez, Maria A.; Braun, Artur (December 2020, Communications Physics)

   null (Ed.)

   Abstract Proton conduction is an important property for fuel cell electrolytes. The search for molecular details on proton transport is an ongoing quest. Here, we show that in hydrated yttrium doped barium zirconate using X-ray and neutron diffraction that protons tend to localize near the dopant yttrium as a conjugated superstructure. The proton jump time measured using quasi-elastic neutron scattering follows the Holstein-Samgin polaron model, revealing that proton hopping is weakly coupled to the high-frequency O-H stretching motion, but strongly coupled to low-frequency lattice phonons. The ratio of the proton polaron effective mass, m * , and the proton mass is m * / m  = 2, when coupled to the Zr-O stretching mode, giving experimental evidence of proton pairing in perovskites, as a result of proton-phonon coupling. Possible pathways of a proton pair are provided through Nudge Elastic Band calculations. The pairing of protons, when jumping, is discussed in context of a cooperative protonic charge transport process. 

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4. Acid‐in‐Clay Electrolyte for Wide‐Temperature‐Range and Long‐Cycle Proton Batteries

   https://doi.org/10.1002/adma.202202063  

   Wang, Shitong; Jiang, Heng; Dong, Yanhao; Clarkson, David; Zhu, He; Settens, Charles_M; Ren, Yang; Nguyen, Thanh; Han, Fei; Fan, Weiwei; et al (May 2022, Advanced Materials)

   Abstract Proton conduction underlies many important electrochemical technologies. A family of new proton electrolytes is reported: acid‐in‐clay electrolyte (AiCE) prepared by integrating fast proton carriers in a natural phyllosilicate clay network, which can be made into thin‐film (tens of micrometers) fluid‐impervious membranes. The chosen example systems (sepiolite–phosphoric acid) rank top among the solid proton conductors in terms of proton conductivities (15 mS cm⁻¹at 25 °C, 0.023 mS cm⁻¹at −82 °C), electrochemical stability window (3.35 V), and reduced chemical reactivity. A proton battery is assembled using AiCE as the solid electrolyte membrane. Benefitting from the wider electrochemical stability window, reduced corrosivity, and excellent ionic selectivity of AiCE, the two main problems (gassing and cyclability) of proton batteries are successfully solved. This work draws attention to the element cross‐over problem in proton batteries and the generic “acid‐in‐clay” solid electrolyte approach with superfast proton transport, outstanding selectivity, and improved stability for room‐ to cryogenic‐temperature protonic applications. 

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5. Energy-Energy Correlator for Jet Production in $pp$ and $pA$ Collisions

   https://doi.org/10.1103/96xh-bd1w  

   Barata, João; Kang, Zhong-Bo; Mayo_López, Xoán; Penttala, Jani (June 2025, Physical Review Letters)

   In this Letter, we study the collinear limit of the energy-energy correlator in single-inclusive jet production in proton-proton and proton-nucleus collisions. We introduce a nonperturbative model that allows us to describe the energy-energy correlator in the entire angular region of the current experiments. Our results for proton-proton collisions show excellent agreement with CMS and ALICE data over a wide range of jet transverse momenta. For proton-nucleus collisions, we include modifications from the nuclear medium, and our predictions align well with the trends observed in recent ALICE measurements. 

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