scholarly journals Systematic Calculation of Pu Pourbaix Diagrams: Modelling Support for the LANL ACRSP Team

2020 ◽  
Author(s):  
Donald Reed ◽  
E Coli ◽  
D Garcia ◽  
L Duro
Keyword(s):  
Systematic Calculation ◽  
Pourbaix Diagrams

Surface Pourbaix diagrams of AgPd nanoalloys and its application in formate oxidation reaction

2021 ◽  
pp. 138465
Author(s):  
Zhen Li ◽  
Fuyi Chen ◽  
Weiqi Bian ◽  
Bo Kou ◽  
Qiao Wang ◽  
...  
Keyword(s):  
Oxidation Reaction ◽  
Pourbaix Diagrams ◽  
Formate Oxidation

Revised pourbaix diagrams for chromium at 25–300 °C

1997 ◽  
Vol 39 (1) ◽  
pp. 43-57 ◽  
Author(s):  
B. Beverskog ◽  
I. Puigdomenech
Keyword(s):  
Pourbaix Diagrams

scholarly journals Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

2020 ◽  
Author(s):  
Zhenbin Wang ◽  
Xingyu Guo ◽  
Joseph H. Montoya ◽  
Jens Kehlet Nørskov
Keyword(s):  
Large Deviations ◽  
Transition Metal Oxides ◽  
State Of The Art ◽  
Stability Prediction ◽  
Acidic Media ◽  
Simple Method ◽  
Pourbaix Diagram ◽  
Pourbaix Diagrams ◽  
Formation Enthalpies ◽  
Hubbard U

In this work, using the SCAN functional, we develop a simple method on top of the Materials Project (MP) Pourbaix diagram framework to accurately predict the aqueous stability of solids. We extensively evaluate the SCAN functional’s performance in computed formation enthalpies for a broad range of oxides and develop Hubbard U corrections for transition metal oxides where the standard SCAN functional exhibits large deviations. The performance of the calculated Pourbaix diagram using the SCAN functional is validated with comparison to the experimental and the MP PBE Pourbaix diagrams for representative examples. Benchmarks indicate the SCAN Pourbaix diagram systematically outperforms the MP PBE in aqueous stability prediction. We further show applications of this method in accurately predicting the dissolution potentials of the state-of-the-art catalysts for oxygen evolution reaction in acidic media.

scholarly journals A systematic calculation of muon capture rates in the number projected QRPA

2012 ◽  
Author(s):  
Danilo Santos ◽  
Arturo Rodolfo Samana ◽  
Alejandro Javier Dimarco ◽  
Francisco Krmpótic
Keyword(s):  
Muon Capture ◽  
Systematic Calculation ◽  
Capture Rates

Everything is included in such a calculation, everything can be summed up to that result; we find in it the effects of the chemical, mechanical, physical process, the advan­ tages of activity and workforce discipline, and finally the effect of every resource, of all sorts of economic means, particularly that of a lower capital producing as much or more. The evaluation of each Company, that is to say its contribution to the association, will result from that cost, or return, combined with the number of squarefoot pro­ duced, and with the effective selling price, including of course the quality or the degree of perfection of products. What happened meanwhile in the economic field? Which fac­ tors were strong enough to lead to such a systematic calculation? The conditions of production had slightly evolved in that period, but the main change came from outside the firm. Between 1793 and 1829, the dates of the two preceding quotations, the Company's Privilege disappeared and something new emerged: competition. The upheavals resulting from the Industrial Revolution seemed to have led to the widespread acceptance of cost calcula­ tions as the only efficient means to compare the activities of com­ peting firms. This is particularly true for firms that did not have any competition before 1790. Moreover, one can observe that in­ dustrial accounting and cost accounting books appeared in France from 1817 onwards, and can find several authors of that period saying: “I am the very first to find a new approach to the prob­ lem."6 THE SETTING UP OF THE NEW ACCOUNTING SYSTEM (1820-1834) The proceedings of the Board of Director’s meetings have been preserved; from these it is apparent that a new accounting system began in 1820. However, the actual accounting records from before 1825 have not survived. From the 1825 accounting records, it is clear that there is a new system of reporting which was long in being developed; a Profit and Loss Account was pre-

2014 ◽  
pp. 254-254
Keyword(s):  
Physical Process ◽  
Industrial Revolution ◽  
Cost Accounting ◽  
Selling Price ◽  
Accounting System ◽  
New Approach ◽  
Systematic Calculation ◽  
Widespread Acceptance ◽  
New System ◽  
Main Change
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