Density functional theory articles within Nature Communications

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  • Article
    | Open Access

    High-level methods to describe van der Waals interactions are limited due to their computational cost. This work introduces a new theoretical approach, that extends the dipolar many-body dispersion formalism to higher-order contributions, demonstrated to be applicable to practically-relevant systems and nano-environments.

    • Martin Stöhr
    • , Mainak Sadhukhan
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Fast-charging of lithium-ion batteries is hindered by the uncontrollable plating of metallic Li on the graphite anode during cycling. Here, the authors demonstrate the fast chargeability and long cycle lifetimes via surface engineering of graphite with a cooperative biphasic MoOx–MoPx promoter.

    • Sang-Min Lee
    • , Junyoung Kim
    •  & Min-Sik Park

  • Article
    | Open Access

    It is commonly accepted that electrolyte alkali metal cations modify the catalytic activity for oxygen evolution reaction. Here the authors challenge this assumption, showing that the activity is actually affected by a change in the electrolyte pH rather than a specific alkali cation.

    • Mikaela Görlin
    • , Joakim Halldin Stenlid
    •  & Oscar Diaz-Morales

  • Article
    | Open Access

    Porous materials acting as molecular sieves for propylene/propane separation are important for the petrochemical industry. Here the authors show an example of how specific guest-host interactions can result in structural changes in the porous host and shut down diffusion of one of the two similar guest molecules.

    • Dmytro Antypov
    • , Aleksander Shkurenko
    •  & Matthew S. Dyer

  • Article
    | Open Access

    Developing a generalizable model to describe adsorption processes at metal surfaces can be extremely challenging due to complex phenomena involved. Here the authors introduce a Bayesian learning approach based on ab initio data and the d-band model to capture the essential physics of adsorbate–substrate interactions.

    • Siwen Wang
    • , Hemanth Somarajan Pillai
    •  & Hongliang Xin

  • Article
    | Open Access

    Application of machine-learning approaches to exploring chemical reaction networks is challenging due to need of including open-shell reaction intermediates. Here the authors introduce a density functional theory database of closed and open-shell molecules for machine-learning predictions of reaction energies.

    • Sina Stocker
    • , Gábor Csányi
    •  & Johannes T. Margraf

  • Article
    | Open Access

    Though the goal of current organic solid-state laser research remains the realization of electrically pumped lasing, identifying organic semiconductors with ideal properties remains a challenge. Here, the authors report a computational strategy for screening electrical pumping lasing molecules.

    • Qi Ou
    • , Qian Peng
    •  & Zhigang Shuai

  • Article
    | Open Access

    Electrocatalytic water oxidation is facilitated by high valence states, but these are challenging to achieve at low applied potentials. Here, authors report a multicomponent FeCoCrNi alloy with dynamically formed Ni4+ species to offer high catalytic activity via lattice oxygen activation mechanism.

    • Ning Zhang
    • , Xiaobin Feng
    •  & Yang Chai

  • Article
    | Open Access

    Increasing the non-locality of the exchange and correlation functional in DFT theory comes at a steep increase in computational cost. Here, the authors develop NeuralXC, a supervised machine learning approach to generate density functionals close to coupled-cluster level of accuracy yet computationally efficient.

    • Sebastian Dick
    •  & Marivi Fernandez-Serra

  • Article
    | Open Access

    Current models of halogen bonding describe the σ-symmetric component of this interaction but do not contemplate the possibility of π-covalency. Here the authors provide experimental and computational evidence of π-covalency in halogen bonds involving radical cation halogen bond donors.

    • Cameron W. Kellett
    • , Pierre Kennepohl
    •  & Curtis P. Berlinguette

  • Article
    | Open Access

    The surrounding environment’s influence on the Kondo states formed around an adsorbed transition metal atom are challenging potential applications. Here, the authors demonstrate, via STM and DFT+HEOM calculations, that a metal phthalocyanine molecule on an Au(111) surface enables a fine tuning of the Kondo characteristics.

    • Xiangyang Li
    • , Liang Zhu
    •  & Jinlong Yang

  • Article
    | Open Access

    The experimental observation that water dimers diffuse more rapidly than monomers across materials’ surfaces is yet to be clarified. Here the authors show by ab initio calculations classical and quantum mechanical mechanisms for faster water dimer diffusion on a broad range of metal and non-metal surfaces.

    • Wei Fang
    • , Ji Chen
    •  & Angelos Michaelides

  • Article
    | Open Access

    Artificial molecules supported on templated surfaces attract enormous interest due to their tunable electronic properties. Here the authors use STM experiments and DFT calculations to show the formation of Pb artificial clusters on a IrTe2 honeycomb template that are maximally stabilized by relativistic effects.

    • Jae Whan Park
    • , Hyo Sung Kim
    •  & Han Woong Yeom

  • Article
    | Open Access

    The determination of the speciation of ions and molecules in supercritical aqueous fluids under pressure is key to understanding their mass transport in the Earth’s interior. Here the authors present a strategy based on ab-initio molecular dynamics to determine the speciation of carbonates in aqueous fluids.

    • Ding Pan
    •  & Giulia Galli

  • Article
    | Open Access

    Although artificial Lieb lattices have been recently synthesized, the realization of a Lieb lattice in a real material is still challenging. Here the authors use tight-binding and first principle calculations to predict tunable topology and magnetism in recently discovered two-dimensional covalent-organic frameworks.

    • Bin Cui
    • , Xingwen Zheng
    •  & Bing Huang

  • Article
    | Open Access

    In Suzuki coupling reactions, excellent catalytic performance require negatively charged Pd species and the avoidance of metal leaching or clustering. Here the authors implanted Pd sites into an intermetallic electride, Y3Pd2, which serves as an efficient and stable catalyst for Suzuki coupling reactions.

    • Tian-Nan Ye
    • , Yangfan Lu
    •  & Hideo Hosono

  • Article
    | Open Access

    Quantum interference effects remain elusive in halide perovskite materials. Here Zheng et al. reveal the atomic origin of the conductance features in the single perovskite quantum dot junctions, and present direct evidence of the room-temperature quantum interference effects.

    • Haining Zheng
    • , Songjun Hou
    •  & Wenjing Hong

  • Article
    | Open Access

    Understanding the dynamic evolution of the catalysts’ structure under reaction conditions is crucial in heterogeneous catalysis. Here the authors use ab initio molecular dynamics simulations to show an anomalous decrease in reaction free energies and barriers on dynamical sub-nanometer Au clusters supported on MgO(001).

    • Juan-Juan Sun
    •  & Jun Cheng

  • Article
    | Open Access

    Carbon dioxide is a desired feedstock for platform molecules, such as carbon monoxide and higher hydrocarbons, but needs improved catalysts. Here, the authors use a combined theoretical and experimental approach to tune the activity and selectivity of CO2 conversion over nickel towards desired products.

    • Charlotte Vogt
    • , Matteo Monai
    •  & Bert M. Weckhuysen

  • Article
    | Open Access

    Machine-learning approaches based on DFT computations can greatly enhance materials discovery. Here the authors leverage existing large DFT-computational data sets and experimental observations by deep transfer learning to predict the formation energy of materials from their elemental compositions with high accuracy.

    • Dipendra Jha
    • , Kamal Choudhary
    •  & Ankit Agrawal

  • Article
    | Open Access

    The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.

    • Bikash Kanungo
    • , Paul M. Zimmerman
    •  & Vikram Gavini

  • Article
    | Open Access

    In single-atom catalysts (SACs), little is known about how the coordination structure of single atoms affects the catalytic performance. Here, the authors discover that in Pt1/Fe2O3 SAC, the coordination number of the first shell Pt-O is well correlated with the Pt electronic property and the hydrogenation activity.

    • Yujing Ren
    • , Yan Tang
    •  & Tao Zhang

  • Article
    | Open Access

    Controlling selectivity between homochiral and heterochiral reaction pathways on surfaces is intriguing but challenging. Here, the authors demonstrate strategies in steering the reactions of prochiral terminal alkynes between the homochiral and heterochiral pathways by tuning the precursor substituents and the kinetic parameters.

    • Tao Wang
    • , Haifeng Lv
    •  & Junfa Zhu

  • Article
    | Open Access

    The issue that whether single-atom sites possess similar catalytic properties to the interfacial sites of nanocatalysts remains unresolved. Here, the authors demonstrate a large H2O promotional effect on CO oxidation over Au single-atom sites due to their unique local atomic structure and electronic properties.

    • Shu Zhao
    • , Fang Chen
    •  & Tao Zhang

  • Article
    | Open Access

    The structural origin of the mid-gap states responsible for the time-dependent resistance drift in phase-change materials is still under debate. Here the authors use machine learning and density functional theory to identify the structural motifs of the mid-gap defects in the prototypical Ge2Sb2Te5 phase-change alloy.

    • Konstantinos Konstantinou
    • , Felix C. Mocanu
    •  & Stephen R. Elliott

  • Article
    | Open Access

    While ferromagnetism has been observed in an sp2 covalent-organic framework, its origin remains unclear. Here, by first-principle and tight-binding calculations, the authors identify the Lieb-lattice-like feature of the two-dimensional covalent-organic material and the Stoner mechanism responsible for its magnetic behavior.

    • Wei Jiang
    • , Huaqing Huang
    •  & Feng Liu

  • Article
    | Open Access

    The origins of the different charging processes observed in graphene and boron-nitride nanofluidics are still under debate. Here, using ab-initio molecular dynamics, the authors show that hydroxide species in water exhibits physisorption on graphene but strong chemisorption on boron-nitride.

    • Benoît Grosjean
    • , Marie-Laure Bocquet
    •  & Rodolphe Vuilleumier

  • Article
    | Open Access

    The synthesis of large acenes via traditional solution-chemistry routes is hindered by their poor solubility and high reactivity under ambient conditions. Here, the authors demonstrate the on-surface formation of large acenes, via visible-light-induced photo-dissociation of α-bisdiketone molecular precursors on an Au(111) substrate.

    • José I. Urgel
    • , Shantanu Mishra
    •  & Roman Fasel

  • Article
    | Open Access

    While hydrogen offers a potential carbon neutral fuel, its production from water using earth-abundant, heterogeneous materials has proven challenging to understand. Here, authors present a series of molecular electrocatalysts based on molybdenum, sulphur, and oxygen for aqueous hydrogen evolution.

    • James McAllister
    • , Nuno A. G. Bandeira
    •  & Haralampos N. Miras

  • Article
    | Open Access

    Developing stable single-atom catalysts (SACs) with a high metal loading remains a challenge due to the difficulty of creating high densities of defects on support materials. Here the authors prepare Pt SACs with high Pt loadings by virtue of strong covalent metal-support interaction, rather than support defects.

    • Rui Lang
    • , Wei Xi
    •  & Tao Zhang

  • Article
    | Open Access

    Tautomerization of imines into enamines is the basis of their similar reactivity; however, minor structural changes may lead to different outcomes. Here, the authors show that the reaction of cyclohexanone and amines in presence of TEMPO affords either α-amino-enones or arylamines depending on the intermediate imine structure.

    • Xiaoming Jie
    • , Yaping Shang
    •  & Weiping Su

  • Article
    | Open Access

    Crystal stability prediction is of paramount importance for novel material discovery, with theoretical approaches alternative to expensive standard schemes highly desired. Here the authors develop a deep learning approach which, just using two descriptors, provides crystalline formation energies with very high accuracy.

    • Weike Ye
    • , Chi Chen
    •  & Shyue Ping Ong

  • Article
    | Open Access

    Controllable synthesis of single atom catalysts with sufficiently high metal loading remains challenging due to the tendency of agglomeration. Here the authors synthesize a series of stable atomically dispersed cobalt atoms on graphene with high Co loadings via the regeneration of active sites by atomic layer deposition.

    • Huan Yan
    • , Xiaoxu Zhao
    •  & Jiong Lu

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