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Highly selective electroreduction of nitrate to ammonia on a Ru-doped tetragonal Co2P monolayer with low-limiting overpotential
Jie Wu,Yang-Xin Yu +1 more
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In this article, the application potentials of the tetragonal transition-metal phosphide monolayers (M2P, M = Co, Ni, Ru and Pd) as NO3RR electrocatalysts for NH3 synthesis have been comprehensively and originally studied using density functional theory.About:
This article is published in Catalysis Science & Technology.The article was published on 2021-11-01. It has received 26 citations till now. The article focuses on the topics: Overpotential & Standard electrode potential.read more
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Highly Durable and Selective Fe- and Mo-Based Atomically Dispersed Electrocatalysts for Nitrate Reduction to Ammonia via Distinct and Synergized NO2– Pathways
Eamonn Murphy,Yuanchao Liu,Ivana Matanovic,Sheng Guo,Peter Tieu,Ying Huang,Alvin Ly,Suparna Das,Iryna V. Zenyuk,Xiaoqing Pan,Erik David Spoerke,Plamen Atanassov +11 more
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Electrocatalytic conversion of nitrate waste into ammonia: a review
Jayaraman Theerthagiri,Juhyeong Park,Himadri Tanaya Das,Nihila Rahamathulla,Eduardo S. F. Cardoso,Arun Prasad Murthy,Gilberto Maia,Dai-Viet N. Vo,Myong Yong Choi +8 more
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Catalytic active centers beyond transition metals: atomically dispersed alkaline-earth metals for electroreduction of nitrate to ammonia
TL;DR: Alkaline-earth (AE) metals have been rarely reported to be the active center in heterogeneous catalysis as mentioned in this paper , however, nature shows that Mg cofactors in enzymes exhibit super activity for biochemical reactions.
Journal ArticleDOI
A theoretical descriptor for screening efficient NO reduction electrocatalysts from transition-metal atoms on N-doped BP monolayer.
TL;DR: In this paper , the potentials of 29 transition-metal atoms anchored on the nitrogen-doped BP monolayer (MN3/BP) as efficient NORR catalysts were systematically examined using first-principles calculations.
Journal ArticleDOI
Tuning Nitrate Electroreduction Activity via an Equilibrium Adsorption Strategy: A Computational Study.
Lei Yang,Shenghua Feng,Wei Zhou +2 more
TL;DR: In this article , the performance of transition metal (TM) anchored g-C3N4 (TM/g-C 3N4) was systematically evaluated using density functional theory and ab initio molecular dynamics.
References
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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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Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
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A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
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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.