Journal ArticleDOI
TM3 (TM = V, Fe, Mo, W) single-cluster catalyst confined on porous BN for electrocatalytic nitrogen reduction
Zuju Ma,Н.И. Григулевич +1 more
TLDR
In this paper , the catalytic activity of a triplet form of transition-metal single-clusters in the surface cavities of porous boron nitride (p-BN) nanosheets was investigated.About:
This article is published in Journal of Materials Science & Technology.The article was published on 2022-05-01. It has received 11 citations till now. The article focuses on the topics: Catalysis & Electrocatalyst.read more
Citations
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Journal ArticleDOI
Recent Progress in Computational Design of Single-Atom/Cluster Catalysts for Electrochemical and Solar-Driven N2 Fixation
TL;DR: In this paper , a comprehensive review of electrochemical and photochemical nitrogen reduction reaction (NRR) activities and selectivities of various supported single-atom and polyatomic cluster catalysts is presented.
Journal ArticleDOI
Spin regulation for efficient electrocatalytic N2 reduction over diatomic Fe-Mo catalyst.
Shuaishuai Gao,Xiaojing Liu,Zhiwei Wang,Yantong Lu,Rongjian Sa,Qiaohong Li,Chenghua Sun,Xin Chen,Zuju Ma +8 more
TL;DR: In this article , an efficient strategy by atomic spin regulation to promote nitrogen reduction reaction through Fe-transition metal (TM) hybrid heteronuclear dual-atom catalysts has been studied, and the stability, activity and selectivity of 30 kinds of Fe-based dual-atoms anchored on N-doped porous graphene are systematically investigated to evaluate their catalytic performance.
Journal ArticleDOI
Recent progress of iron-based electrocatalysts for nitrogen reduction reaction
TL;DR: In this paper , the recent progress of Fe-based electrocatalysts and their coordination effect, synergistic effect and defect effect for nitrogen reduction reaction have been summarized and discussed.
Journal ArticleDOI
Coadsorption Interfered CO Oxidation over Atomically Dispersed Au on h-BN
Xin Liu,Xin Zhang,Changgong Meng +2 more
TL;DR: In this paper , the authors investigated CO oxidation pathways over SACs in reaction conditions using atomically dispersed Au on h-BN (AuBN) as a model with extensive first-principles-based calculations and demonstrated that the adsorption of reactants, namely CO, O2 and CO2, and their coadsorption with reaction species on AuBN would lead to various reaction species with different reactivity and impact the CO conversion.
Journal ArticleDOI
Oriented Design of Triple Atom Catalysts for Electrocatalytic Nitrogen Reduction with the Genetic-algorithm-based Global Optimization Method Driven by First Principles Calculations
TL;DR: In this paper , the authors take the cohesive energy property of metal (Ec) as the descriptor, and find the high-performance atomically dispersed catalyst by rationally locating the catalyst.
References
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Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.
Journal ArticleDOI
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
TL;DR: Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to fuels as mentioned in this paper, which may lead to new energy sources.
Journal ArticleDOI
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction
Egill Skúlason,Egill Skúlason,Thomas Bligaard,Thomas Bligaard,Thomas Bligaard,Sigridur Gudmundsdottir,Felix Studt,Jan Rossmeisl,Frank Abild-Pedersen,Tejs Vegge,Hannes Jónsson,Hannes Jónsson,Jens K. Nørskov,Jens K. Nørskov +13 more
TL;DR: Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte.
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Density Functional Theory Studies of Earth-Abundant Late Transition Metal-Substituted Surface + Subsurface Iron Alloys for Selective Electrocatalytic N2 Reduction
Arunendu Das,Biswarup Pathak +1 more