Journal ArticleDOI
Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation
Jie Wu,Jia-Hui Li,Yang-Xin Yu +2 more
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TLDR
In this paper, the authors investigated nitrogen reduction reaction (NRR) pathways occurring on iron-based phosphide monolayers and found that Mo-doped Fe2P and Fe3P can efficiently promote the NRR with onset potentials of − 0.30 V and −0.17 V, respectively.About:
This article is published in Catalysis Science & Technology.The article was published on 2021-03-02. It has received 26 citations till now.read more
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Efficient carbon monoxide electroreduction on two-dimensional transition metal phosphides: A computational study
TL;DR: In this paper , the feasibility of two-dimensional transition metal phosphides (TM2P) as COER catalysts was explored and the results showed that these TM2P candidates possess rather high stability and excellent electrical conductivity.
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Theoretical Insight into Electrocatalytic Nitrogen Fixation on Transition-Metal Decorated Melon-Based Carbon Nitride
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Theoretical design toward highly efficient single-atom catalysts for nitrogen reduction by regulating the “acceptance-donation” mechanism
TL;DR: In this paper , single-atom catalysts (SACs) were constructed based on defective Ti2CO2 and Ti2NO2 MXenes to drive nitrogen reduction reaction (NRR).
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Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule
TL;DR: In this paper , the feasibility of Mo atom anchoring in h-BP monolayer as a single-atom catalyst (SAC) for electroreduction of NO molecule was investigated.
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A comparative study of the potential of [Os{(NHCH 2 CH 2 ) 3 X}] catalysts (X = N, P) for the reduction of dinitrogen to ammonia and hydrazine using FLP‐H 2 as a co‐catalyst by Density Functional Theory
TL;DR: In this paper , the authors used the FLP-H2 as a co-catalyst since it releases H+ and H-, which when added to the dinitrogen complex yields the desired products with realizable energy barriers.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
From molecules to solids with the DMol3 approach
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
Journal ArticleDOI
COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Andreas Klamt,Gerrit Schüürmann +1 more
TL;DR: In this paper, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expressions for the screening energy and its analytic gradient with respect to the solute coordinates.
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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.